(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C26H35N3O4S — CID 28636107

IUPAC(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C26H35N3O4S/c1-3-20(2)27-26(31)23-15-7-8-16-24(23)28-25(30)22-14-9-17-29(19-22)34(32,33)18-10-13-21-11-5-4-6-12-21/h4-8,11-12,15-16,20,22H,3,9-10,13-14,17-19H2,1-2H3,(H,27,31)(H,28,30)/t20-,22-/m0/s1
InChIKeyISMAFIARRRZEBK-UNMCSNQZSA-N
MW485.65 g/mol
LogP3.83
Rot. Bonds10

About (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 28636107) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID28636107
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C26H35N3O4S/c1-3-20(2)27-26(31)23-15-7-8-16-24(23)28-25(30)22-14-9-17-29(19-22)34(32,33)18-10-13-21-11-5-4-6-12-21/h4-8,11-12,15-16,20,22H,3,9-10,13-14,17-19H2,1-2H3,(H,27,31)(H,28,30)/t20-,22-/m0/s1
InChIKeyISMAFIARRRZEBK-UNMCSNQZSA-N
XLogP3.83
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94027770
1-(benzenesulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133167754
N-[2-(butan-2-ylcarbamoyl)phenyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 46763501
1-ethylsulfonyl-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 132672917
N-[2-(butan-2-ylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167979
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125049400
N-[1-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43909641
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28567196
(3S)-N-(2,4-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92683451

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 28636107) is (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1.
What is the InChIKey of (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is ISMAFIARRRZEBK-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-3-20(2)27-26(31)23-15-7-8-16-24(23)28-25(30)22-14-9-17-29(19-22)34(32,33)18-10-13-21-11-5-4-6-12-21/h4-8,11-12,15-16,20,22H,3,9-10,13-14,17-19H2,1-2H3,(H,27,31)(H,28,30)/t20-,22-/m0/s1.
What are the key properties of (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 28636107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).