(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C23H34FN3O4S — CID 41025315

IUPAC(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1
InChIInChI=1S/C23H34FN3O4S/c1-3-16(2)21(23(29)25-19-8-4-5-9-19)26-22(28)17-7-6-14-27(15-17)32(30,31)20-12-10-18(24)11-13-20/h10-13,16-17,19,21H,3-9,14-15H2,1-2H3,(H,25,29)(H,26,28)/t16-,17+,21+/m1/s1
InChIKeyHUQGTBJTNPQZSB-WWMYMODYSA-N
MW467.61 g/mol
LogP2.82
Rot. Bonds8

About (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 41025315) has the molecular formula C23H34FN3O4S and a molecular weight of 467.61 g/mol. Its IUPAC name is (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID41025315
Molecular FormulaC23H34FN3O4S
Molecular Weight467.61 g/mol
Exact Mass467.23
IUPAC Name(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1
InChIInChI=1S/C23H34FN3O4S/c1-3-16(2)21(23(29)25-19-8-4-5-9-19)26-22(28)17-7-6-14-27(15-17)32(30,31)20-12-10-18(24)11-13-20/h10-13,16-17,19,21H,3-9,14-15H2,1-2H3,(H,25,29)(H,26,28)/t16-,17+,21+/m1/s1
InChIKeyHUQGTBJTNPQZSB-WWMYMODYSA-N
XLogP2.82
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40961581
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 124773963
(3S)-N-cycloheptyl-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9268767
(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26707853
1-(4-methoxyphenyl)sulfonyl-N-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]piperidine-3-carboxamide
CID 70680856
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 125075665
N-[1-(cycloheptylamino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 56737600
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate
CID 55406804
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate
CID 9278157
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 40947216

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 41025315) is (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1.
What is the InChIKey of (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is HUQGTBJTNPQZSB-WWMYMODYSA-N. The full InChI is InChI=1S/C23H34FN3O4S/c1-3-16(2)21(23(29)25-19-8-4-5-9-19)26-22(28)17-7-6-14-27(15-17)32(30,31)20-12-10-18(24)11-13-20/h10-13,16-17,19,21H,3-9,14-15H2,1-2H3,(H,25,29)(H,26,28)/t16-,17+,21+/m1/s1.
What are the key properties of (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 41025315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).