1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-acetyl-5-(4-cyclopropylsulfonylphenyl)-N,N-dimethyl-3H-pyrrole-4-carboxamide

2.1.2 InChI

InChI=1S/C18H20N2O4S/c1-11(21)16-10-15(18(22)20(2)3)17(19-16)12-4-6-13(7-5-12)25(23,24)14-8-9-14/h4-7,14H,8-10H2,1-3H3

2.1.3 InChI Key

DJAWATFRQYDNAJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=NC(=C(C1)C(=O)N(C)C)C2=CC=C(C=C2)S(=O)(=O)C3CC3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl20453490

2.3 Create Date

2018-12-15

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀N₂O₄S
Molecular Weight	360.4 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	360.11437830 g/mol
Monoisotopic Mass	360.11437830 g/mol
Topological Polar Surface Area	92.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	746
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	1

2-Acetyl-5-(4-cyclopropylsulfonylphenyl)-N,N-dimethyl-3H-pyrrole-4-carboxamide