(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide

C30H33Cl2N3O4S — CID 94862217

IUPAC(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)C3)c2)cc1
InChIInChI=1S/C30H33Cl2N3O4S/c1-30(2,3)23-12-9-20(10-13-23)28(36)33-25-7-4-8-26(17-25)34-29(37)21-6-5-15-35(18-21)40(38,39)19-22-11-14-24(31)16-27(22)32/h4,7-14,16-17,21H,5-6,15,18-19H2,1-3H3,(H,33,36)(H,34,37)/t21-/m1/s1
InChIKeyFPVBXIHPFSTJNW-OAQYLSRUSA-N
MW602.58 g/mol
LogP6.72
Rot. Bonds7

About (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide

(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 94862217) has the molecular formula C30H33Cl2N3O4S and a molecular weight of 602.58 g/mol. Its IUPAC name is (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID94862217
Molecular FormulaC30H33Cl2N3O4S
Molecular Weight602.58 g/mol
Exact Mass601.16
IUPAC Name(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)C3)c2)cc1
InChIInChI=1S/C30H33Cl2N3O4S/c1-30(2,3)23-12-9-20(10-13-23)28(36)33-25-7-4-8-26(17-25)34-29(37)21-6-5-15-35(18-21)40(38,39)19-22-11-14-24(31)16-27(22)32/h4,7-14,16-17,21H,5-6,15,18-19H2,1-3H3,(H,33,36)(H,34,37)/t21-/m1/s1
InChIKeyFPVBXIHPFSTJNW-OAQYLSRUSA-N
XLogP6.72
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43876576
(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100674657
(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 100660090
(3R)-N-(3-acetylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641632
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 98054531
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906
(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 28633861
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 50809028
(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 94864234
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641615
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92641688
N-(3-acetylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 2981126

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 94862217) is (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)C3)c2)cc1.
What is the InChIKey of (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is FPVBXIHPFSTJNW-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33Cl2N3O4S/c1-30(2,3)23-12-9-20(10-13-23)28(36)33-25-7-4-8-26(17-25)34-29(37)21-6-5-15-35(18-21)40(38,39)19-22-11-14-24(31)16-27(22)32/h4,7-14,16-17,21H,5-6,15,18-19H2,1-3H3,(H,33,36)(H,34,37)/t21-/m1/s1.
What are the key properties of (3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 602.58 g/mol, XLogP of 6.72, 7 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-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 94862217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).