(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

C29H32ClN3O4S — CID 100674657

IUPAC(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2)cc1
InChIInChI=1S/C29H32ClN3O4S/c1-29(2,3)22-11-9-20(10-12-22)27(34)31-24-7-4-8-25(18-24)32-28(35)21-6-5-17-33(19-21)38(36,37)26-15-13-23(30)14-16-26/h4,7-16,18,21H,5-6,17,19H2,1-3H3,(H,31,34)(H,32,35)/t21-/m1/s1
InChIKeyCXUARGBPVMKIPU-OAQYLSRUSA-N
MW554.11 g/mol
LogP5.93
Rot. Bonds6

About (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100674657) has the molecular formula C29H32ClN3O4S and a molecular weight of 554.11 g/mol. Its IUPAC name is (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100674657
Molecular FormulaC29H32ClN3O4S
Molecular Weight554.11 g/mol
Exact Mass553.18
IUPAC Name(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2)cc1
InChIInChI=1S/C29H32ClN3O4S/c1-29(2,3)22-11-9-20(10-12-22)27(34)31-24-7-4-8-25(18-24)32-28(35)21-6-5-17-33(19-21)38(36,37)26-15-13-23(30)14-16-26/h4,7-16,18,21H,5-6,17,19H2,1-3H3,(H,31,34)(H,32,35)/t21-/m1/s1
InChIKeyCXUARGBPVMKIPU-OAQYLSRUSA-N
XLogP5.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.11
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 100660090
(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 94862217
N-(3-benzamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 55796655
N-(3-bromophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862481
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
(3S)-N-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2235300
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (CID 100674657) is (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2)cc1.
What is the InChIKey of (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is CXUARGBPVMKIPU-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32ClN3O4S/c1-29(2,3)22-11-9-20(10-12-22)27(34)31-24-7-4-8-25(18-24)32-28(35)21-6-5-17-33(19-21)38(36,37)26-15-13-23(30)14-16-26/h4,7-16,18,21H,5-6,17,19H2,1-3H3,(H,31,34)(H,32,35)/t21-/m1/s1.
What are the key properties of (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 554.11 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100674657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).