(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C24H26N2O3S2 — CID 37152907

IUPAC(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2ccccc2)cc1
InChIInChI=1S/C24H26N2O3S2/c1-18-11-13-20(14-12-18)23(19-7-3-2-4-8-19)25-24(27)21-9-5-15-26(17-21)31(28,29)22-10-6-16-30-22/h2-4,6-8,10-14,16,21,23H,5,9,15,17H2,1H3,(H,25,27)/t21-,23+/m1/s1
InChIKeyNRCWITREFPIFOO-GGAORHGYSA-N
MW454.62 g/mol
LogP4.36
Rot. Bonds6

About (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 37152907) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID37152907
Molecular FormulaC24H26N2O3S2
Molecular Weight454.62 g/mol
Exact Mass454.14
IUPAC Name(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2ccccc2)cc1
InChIInChI=1S/C24H26N2O3S2/c1-18-11-13-20(14-12-18)23(19-7-3-2-4-8-19)25-24(27)21-9-5-15-26(17-21)31(28,29)22-10-6-16-30-22/h2-4,6-8,10-14,16,21,23H,5,9,15,17H2,1H3,(H,25,27)/t21-,23+/m1/s1
InChIKeyNRCWITREFPIFOO-GGAORHGYSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94012606
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(S)-(4-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 100669848
(3R)-N'-(4-methylbenzoyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 9086805
N-butan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51228957
(3R)-N-[(R)-(3-methylphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071827
(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118
(3R)-N-benzhydryl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780299
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
(3R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9143984

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 37152907) is (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is Cc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2ccccc2)cc1.
What is the InChIKey of (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is NRCWITREFPIFOO-GGAORHGYSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-18-11-13-20(14-12-18)23(19-7-3-2-4-8-19)25-24(27)21-9-5-15-26(17-21)31(28,29)22-10-6-16-30-22/h2-4,6-8,10-14,16,21,23H,5,9,15,17H2,1H3,(H,25,27)/t21-,23+/m1/s1.
What are the key properties of (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 37152907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).