N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide

C20H27N3O3S — CID 95074371

IUPACN-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cn2C)c1
InChIInChI=1S/C20H27N3O3S/c1-14-6-5-7-23(12-14)27(25,26)18-11-19(22(4)13-18)20(24)21-17-9-15(2)8-16(3)10-17/h8-11,13-14H,5-7,12H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyMTHYWMOTNUZRRH-AWEZNQCLSA-N
MW389.52 g/mol
LogP3.31
Rot. Bonds4

About N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide

N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide (PubChem CID 95074371) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide
PubChem CID95074371
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cn2C)c1
InChIInChI=1S/C20H27N3O3S/c1-14-6-5-7-23(12-14)27(25,26)18-11-19(22(4)13-18)20(24)21-17-9-15(2)8-16(3)10-17/h8-11,13-14H,5-7,12H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyMTHYWMOTNUZRRH-AWEZNQCLSA-N
XLogP3.31
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate
CID 93059386
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
N-(2-ethylphenyl)-1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 53087291
1-methyl-N-[2-(methylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 120827627
N-(3-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065568
1-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-phenylpyrrole-2-carboxamide
CID 53087280
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
1-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-pyrrolidin-3-ylethyl)pyrrole-2-carboxamide
CID 119535688
[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone
CID 119578457
4-(3-aminopiperidin-1-yl)sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 43605489
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578456

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide (CID 95074371) is N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide is Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cn2C)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide?
The InChIKey is MTHYWMOTNUZRRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-6-5-7-23(12-14)27(25,26)18-11-19(22(4)13-18)20(24)21-17-9-15(2)8-16(3)10-17/h8-11,13-14H,5-7,12H2,1-4H3,(H,21,24)/t14-/m0/s1.
What are the key properties of N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide?
N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 95074371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).