(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide

C18H28N2O3S — CID 100779925

IUPAC(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C18H28N2O3S/c1-5-15(4)19-18(21)16-7-6-10-20(12-16)24(22,23)17-11-13(2)8-9-14(17)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyPMCFUCKVWLEIQP-JKSUJKDBSA-N
MW352.50 g/mol
LogP2.62
Rot. Bonds5

About (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100779925) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100779925
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C18H28N2O3S/c1-5-15(4)19-18(21)16-7-6-10-20(12-16)24(22,23)17-11-13(2)8-9-14(17)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyPMCFUCKVWLEIQP-JKSUJKDBSA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 100779917
N-butan-2-yl-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5108976
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 94764138
1-(2,5-dimethylphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 133254996
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 94381355
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-3-carboxamide
CID 133254929
(3R)-N-benzhydryl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780299
1-(2,5-dimethylphenyl)sulfonyl-N-pentylpiperidine-3-carboxamide
CID 133254995
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 100780184
N-(3,5-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254941
N-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254937
N-(4-acetamidophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254979

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide (CID 100779925) is (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide is CC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C)ccc2C)C1.
What is the InChIKey of (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is PMCFUCKVWLEIQP-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-5-15(4)19-18(21)16-7-6-10-20(12-16)24(22,23)17-11-13(2)8-9-14(17)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,19,21)/t15-,16+/m0/s1.
What are the key properties of (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100779925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).