(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide

C21H25FN2O3S — CID 1445004

IUPAC(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H25FN2O3S/c22-20-10-8-17(9-11-20)12-13-23-21(25)19-7-4-14-24(15-19)28(26,27)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12-16H2,(H,23,25)/t19-/m0/s1
InChIKeyFUVSCPFGMXKJBO-IBGZPJMESA-N
MW404.51 g/mol
LogP2.73
Rot. Bonds7

About (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide

(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide (PubChem CID 1445004) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
PubChem CID1445004
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H25FN2O3S/c22-20-10-8-17(9-11-20)12-13-23-21(25)19-7-4-14-24(15-19)28(26,27)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12-16H2,(H,23,25)/t19-/m0/s1
InChIKeyFUVSCPFGMXKJBO-IBGZPJMESA-N
XLogP2.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 92641347
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 119171136
(3R)-1-benzylsulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 1445005
1-[(4-fluorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30391483
1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
CID 119506455
(1-benzylsulfonylpiperidin-3-yl)-(4-fluorophenyl)methanone
CID 110394840
N-(3-aminobutyl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119496646
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41009380

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide (CID 1445004) is (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide is O=C(NCCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is FUVSCPFGMXKJBO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25FN2O3S/c22-20-10-8-17(9-11-20)12-13-23-21(25)19-7-4-14-24(15-19)28(26,27)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12-16H2,(H,23,25)/t19-/m0/s1.
What are the key properties of (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 1445004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).