(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide

C25H33N3O4S — CID 41062120

IUPAC(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H33N3O4S/c1-19(2)17-26-25(30)23(16-20-10-5-3-6-11-20)27-24(29)21-12-9-15-28(18-21)33(31,32)22-13-7-4-8-14-22/h3-8,10-11,13-14,19,21,23H,9,12,15-18H2,1-2H3,(H,26,30)(H,27,29)/t21-,23-/m0/s1
InChIKeyUQQFMOAYKIMGCR-GMAHTHKFSA-N
MW471.62 g/mol
LogP2.59
Rot. Bonds9

About (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide (PubChem CID 41062120) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide
PubChem CID41062120
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H33N3O4S/c1-19(2)17-26-25(30)23(16-20-10-5-3-6-11-20)27-24(29)21-12-9-15-28(18-21)33(31,32)22-13-7-4-8-14-22/h3-8,10-11,13-14,19,21,23H,9,12,15-18H2,1-2H3,(H,26,30)(H,27,29)/t21-,23-/m0/s1
InChIKeyUQQFMOAYKIMGCR-GMAHTHKFSA-N
XLogP2.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
1-(benzenesulfonyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]piperidine-3-carboxamide
CID 73259521
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703129
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
(3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 97263015
1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 71710463
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41009380
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 8022622

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide (CID 41062120) is (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide is CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide?
The InChIKey is UQQFMOAYKIMGCR-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-19(2)17-26-25(30)23(16-20-10-5-3-6-11-20)27-24(29)21-12-9-15-28(18-21)33(31,32)22-13-7-4-8-14-22/h3-8,10-11,13-14,19,21,23H,9,12,15-18H2,1-2H3,(H,26,30)(H,27,29)/t21-,23-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 41062120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).