1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide

C18H23N3O3S — CID 120600456

IUPAC1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NC3CCNC(C)C3)c2)cc1
InChIInChI=1S/C18H23N3O3S/c1-13-3-5-17(6-4-13)25(23,24)21-10-8-15(12-21)18(22)20-16-7-9-19-14(2)11-16/h3-6,8,10,12,14,16,19H,7,9,11H2,1-2H3,(H,20,22)
InChIKeyNKAICWLBNMPDFP-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.90
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide

1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide (PubChem CID 120600456) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide
PubChem CID120600456
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NC3CCNC(C)C3)c2)cc1
InChIInChI=1S/C18H23N3O3S/c1-13-3-5-17(6-4-13)25(23,24)21-10-8-15(12-21)18(22)20-16-7-9-19-14(2)11-16/h3-6,8,10,12,14,16,19H,7,9,11H2,1-2H3,(H,20,22)
InChIKeyNKAICWLBNMPDFP-UHFFFAOYSA-N
XLogP1.90
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylpiperidin-4-yl)-4-(methylsulfamoyl)benzamide
CID 120599207
4-acetyl-N-(2-methylpiperidin-4-yl)benzamide
CID 120601544
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride
CID 120946680
N-(2-methylpiperidin-4-yl)-4-(2-methylpropylsulfamoyl)benzamide;hydrochloride
CID 120602047
1-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119176545
3-methyl-N-(2-methylpiperidin-4-yl)-4-nitrobenzamide;hydrochloride
CID 120601410
2-(methanesulfonamido)-5-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120601210
4-methoxy-N-(2-methylpiperidin-4-yl)benzamide
CID 106995490
2-bromo-4-methyl-N-(2-methylpiperidin-4-yl)benzamide
CID 106995466
4-bromo-3-methyl-N-(2-methylpiperidin-4-yl)benzamide
CID 106995538
4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 156610193
2-fluoro-4-(4-methylphenyl)-N-(2-methylpiperidin-4-yl)benzamide
CID 120601621

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide (CID 120600456) is 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide is Cc1ccc(S(=O)(=O)n2ccc(C(=O)NC3CCNC(C)C3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide?
The InChIKey is NKAICWLBNMPDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13-3-5-17(6-4-13)25(23,24)21-10-8-15(12-21)18(22)20-16-7-9-19-14(2)11-16/h3-6,8,10,12,14,16,19H,7,9,11H2,1-2H3,(H,20,22).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide?
1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 120600456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).