1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide;hydrate

2.1.2 InChI

InChI=1S/C11H12N4O3S.H2O/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9;/h2-7H,12H2,1H3,(H,13,14,15);1H2

2.1.3 InChI Key

IZFXNOZWICAYKQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N.O

2.2 Other Identifiers

2.2.1 UNII

0704XB60MB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sulfamonomethoxine Hydrate

2. Sulfamonomethoxine Hydrate [jan]

3. 66652-06-0

4. 0704xb60mb

5. Daimeton (tn)

6. Benzenesulfonamide, 4-amino-n-(6-methoxy-4-pyrimidinyl)-, Monohydrate

7. Unii-0704xb60mb

8. Dtxsid00216826

9. Sulfamonomethoxine Hydrate (jp17)

10. D05023

11. Q27236236

2.4 Create Date

2008-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄N₄O₄S
Molecular Weight	298.32 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	298.07357611 g/mol
Monoisotopic Mass	298.07357611 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	376
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

UNII-0704XB60MB