(3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide

C27H30ClN3O3S — CID 91244776

IUPAC(3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CNC[C@@H](C(=O)NCC(c3ccccc3)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-19-7-13-25(14-8-19)35(33,34)31-24-15-22(16-29-17-24)27(32)30-18-26(20-5-3-2-4-6-20)21-9-11-23(28)12-10-21/h2-14,22,24,26,29,31H,15-18H2,1H3,(H,30,32)/t22-,24-,26?/m0/s1
InChIKeyRHGQZCYYZOFRNW-RLANRKKRSA-N
MW512.08 g/mol
LogP3.85
Rot. Bonds8

About (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide

(3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide (PubChem CID 91244776) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide
PubChem CID91244776
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC Name(3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CNC[C@@H](C(=O)NCC(c3ccccc3)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-19-7-13-25(14-8-19)35(33,34)31-24-15-22(16-29-17-24)27(32)30-18-26(20-5-3-2-4-6-20)21-9-11-23(28)12-10-21/h2-14,22,24,26,29,31H,15-18H2,1H3,(H,30,32)/t22-,24-,26?/m0/s1
InChIKeyRHGQZCYYZOFRNW-RLANRKKRSA-N
XLogP3.85
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-5-[(4-methylphenyl)sulfonylamino]-N-(2-phenyl-2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 15984328
(3S,5S)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 91046890
5-[(4-cyanophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 73211623
(3S,5R)-N-(2,2-diphenylethyl)-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-3-carboxamide
CID 15985002
(3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 158286897
5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 73214828
(3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 157493547
(3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 160929581
(3S,5S)-5-[(2-cyanophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 90767512
N-(azetidin-3-yl)-4-chlorobenzenesulfonamide
CID 66187951
3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2,2-diphenylethyl)propanamide
CID 55570051
(3S,5R)-N-(2,2-diphenylethyl)-5-[[4-(2-oxopropyl)phenyl]sulfinylamino]piperidine-3-carboxamide
CID 70316499

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide?
The IUPAC name of (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide (CID 91244776) is (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide.
What is the SMILES notation for (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide?
The canonical SMILES for (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@@H](C(=O)NCC(c3ccccc3)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide?
The InChIKey is RHGQZCYYZOFRNW-RLANRKKRSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-19-7-13-25(14-8-19)35(33,34)31-24-15-22(16-29-17-24)27(32)30-18-26(20-5-3-2-4-6-20)21-9-11-23(28)12-10-21/h2-14,22,24,26,29,31H,15-18H2,1H3,(H,30,32)/t22-,24-,26?/m0/s1.
What are the key properties of (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide?
(3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide has a molecular weight of 512.08 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide is sourced from PubChem (CID 91244776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).