(3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide

C22H28N4O4S2 — CID 41009446

IUPAC(3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccncc1
InChIInChI=1S/C22H28N4O4S2/c1-31-15-11-20(22(28)24-18-9-12-23-13-10-18)25-21(27)17-6-5-14-26(16-17)32(29,30)19-7-3-2-4-8-19/h2-4,7-10,12-13,17,20H,5-6,11,14-16H2,1H3,(H,25,27)(H,23,24,28)/t17-,20-/m0/s1
InChIKeyPCGPNXBWHFIRTM-PXNSSMCTSA-N
MW476.62 g/mol
LogP2.36
Rot. Bonds9

About (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide (PubChem CID 41009446) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide
PubChem CID41009446
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccncc1
InChIInChI=1S/C22H28N4O4S2/c1-31-15-11-20(22(28)24-18-9-12-23-13-10-18)25-21(27)17-6-5-14-26(16-17)32(29,30)19-7-3-2-4-8-19/h2-4,7-10,12-13,17,20H,5-6,11,14-16H2,1H3,(H,25,27)(H,23,24,28)/t17-,20-/m0/s1
InChIKeyPCGPNXBWHFIRTM-PXNSSMCTSA-N
XLogP2.36
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 71710463
(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-(1,3-thiazol-2-ylamino)butan-2-yl]piperidine-3-carboxamide
CID 71710468
(3R)-1-(benzenesulfonyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperidine-3-carboxamide
CID 41009604
(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 8022622
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
1-(benzenesulfonyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]piperidine-3-carboxamide
CID 73259521
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703129
(3S)-1-(4-fluorophenyl)sulfonyl-N-pyridin-4-ylpiperidine-3-carboxamide
CID 41008719
(3R)-1-(4-fluorophenyl)sulfonyl-N-pyridin-4-ylpiperidine-3-carboxamide
CID 41008721

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide (CID 41009446) is (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide is CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccncc1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide?
The InChIKey is PCGPNXBWHFIRTM-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-31-15-11-20(22(28)24-18-9-12-23-13-10-18)25-21(27)17-6-5-14-26(16-17)32(29,30)19-7-3-2-4-8-19/h2-4,7-10,12-13,17,20H,5-6,11,14-16H2,1H3,(H,25,27)(H,23,24,28)/t17-,20-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 41009446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).