(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide

C22H28N2O3S — CID 93476471

IUPAC(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H28N2O3S/c1-18(14-15-19-9-4-2-5-10-19)23-22(25)20-11-8-16-24(17-20)28(26,27)21-12-6-3-7-13-21/h2-7,9-10,12-13,18,20H,8,11,14-17H2,1H3,(H,23,25)/t18-,20+/m0/s1
InChIKeyJQTWVGNQOVBIEA-AZUAARDMSA-N
MW400.54 g/mol
LogP3.22
Rot. Bonds7

About (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide

(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 93476471) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
PubChem CID93476471
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H28N2O3S/c1-18(14-15-19-9-4-2-5-10-19)23-22(25)20-11-8-16-24(17-20)28(26,27)21-12-6-3-7-13-21/h2-7,9-10,12-13,18,20H,8,11,14-17H2,1H3,(H,23,25)/t18-,20+/m0/s1
InChIKeyJQTWVGNQOVBIEA-AZUAARDMSA-N
XLogP3.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 92641829
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41009380
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide
CID 41062120
(3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 99254445
(3R)-1-(benzenesulfonyl)-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100658335
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
1-(benzenesulfonyl)-N-[1-(2-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 46437870
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3R)-1-(4-bromophenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 41302198

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide (CID 93476471) is (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The InChIKey is JQTWVGNQOVBIEA-AZUAARDMSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-18(14-15-19-9-4-2-5-10-19)23-22(25)20-11-8-16-24(17-20)28(26,27)21-12-6-3-7-13-21/h2-7,9-10,12-13,18,20H,8,11,14-17H2,1H3,(H,23,25)/t18-,20+/m0/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 93476471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).