(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

C19H26N4O3S — CID 95073508

IUPAC(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cn(C(C)C)cn2)C1
InChIInChI=1S/C19H26N4O3S/c1-14(2)22-12-18(20-13-22)27(25,26)23-10-6-8-16(11-23)19(24)21-17-9-5-4-7-15(17)3/h4-5,7,9,12-14,16H,6,8,10-11H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyHCBSBWGISPFDRM-INIZCTEOSA-N
MW390.51 g/mol
LogP2.81
Rot. Bonds5

About (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 95073508) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID95073508
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cn(C(C)C)cn2)C1
InChIInChI=1S/C19H26N4O3S/c1-14(2)22-12-18(20-13-22)27(25,26)23-10-6-8-16(11-23)19(24)21-17-9-5-4-7-15(17)3/h4-5,7,9,12-14,16H,6,8,10-11H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyHCBSBWGISPFDRM-INIZCTEOSA-N
XLogP2.81
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073513
N-(3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085777
(3R)-N-(3-fluoro-4-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073543
(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073532
(3R)-N-cyclopentyl-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073466
N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085780
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073552
(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95073445
1-ethylsulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 6472618
N-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958662
N-(furan-2-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085733
N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085786

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 95073508) is (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cn(C(C)C)cn2)C1.
What is the InChIKey of (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is HCBSBWGISPFDRM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-14(2)22-12-18(20-13-22)27(25,26)23-10-6-8-16(11-23)19(24)21-17-9-5-4-7-15(17)3/h4-5,7,9,12-14,16H,6,8,10-11H2,1-3H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95073508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).