(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide

C29H33N3O4S — CID 100660090

IUPAC(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2)cc1
InChIInChI=1S/C29H33N3O4S/c1-29(2,3)23-16-14-21(15-17-23)27(33)30-24-10-7-11-25(19-24)31-28(34)22-9-8-18-32(20-22)37(35,36)26-12-5-4-6-13-26/h4-7,10-17,19,22H,8-9,18,20H2,1-3H3,(H,30,33)(H,31,34)/t22-/m0/s1
InChIKeyZVERFJHAFCUSOI-QFIPXVFZSA-N
MW519.67 g/mol
LogP5.28
Rot. Bonds6

About (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide (PubChem CID 100660090) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
PubChem CID100660090
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2)cc1
InChIInChI=1S/C29H33N3O4S/c1-29(2,3)23-16-14-21(15-17-23)27(33)30-24-10-7-11-25(19-24)31-28(34)22-9-8-18-32(20-22)37(35,36)26-12-5-4-6-13-26/h4-7,10-17,19,22H,8-9,18,20H2,1-3H3,(H,30,33)(H,31,34)/t22-/m0/s1
InChIKeyZVERFJHAFCUSOI-QFIPXVFZSA-N
XLogP5.28
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-benzamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 55796655
(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100674657
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 94862217
(3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 38802258
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
(3R)-1-(benzenesulfonyl)-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550014
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078458
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]piperidine-3-carboxamide
CID 100659484
(3S)-1-(benzenesulfonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 28550024
(3S)-1-(benzenesulfonyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100660535

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide (CID 100660090) is (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2)cc1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide?
The InChIKey is ZVERFJHAFCUSOI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-29(2,3)23-16-14-21(15-17-23)27(33)30-24-10-7-11-25(19-24)31-28(34)22-9-8-18-32(20-22)37(35,36)26-12-5-4-6-13-26/h4-7,10-17,19,22H,8-9,18,20H2,1-3H3,(H,30,33)(H,31,34)/t22-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 100660090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).