(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide

C27H27Cl2N3O4S — CID 98055232

IUPAC(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C27H27Cl2N3O4S/c28-23-12-6-13-24(29)22(23)18-37(35,36)32-15-7-10-20(17-32)26(33)31-25-14-5-4-11-21(25)27(34)30-16-19-8-2-1-3-9-19/h1-6,8-9,11-14,20H,7,10,15-18H2,(H,30,34)(H,31,33)/t20-/m0/s1
InChIKeyDJKYWIRVJYXUDC-FQEVSTJZSA-N
MW560.50 g/mol
LogP5.10
Rot. Bonds8

About (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide

(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 98055232) has the molecular formula C27H27Cl2N3O4S and a molecular weight of 560.50 g/mol. Its IUPAC name is (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID98055232
Molecular FormulaC27H27Cl2N3O4S
Molecular Weight560.50 g/mol
Exact Mass559.11
IUPAC Name(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C27H27Cl2N3O4S/c28-23-12-6-13-24(29)22(23)18-37(35,36)32-15-7-10-20(17-32)26(33)31-25-14-5-4-11-21(25)27(34)30-16-19-8-2-1-3-9-19/h1-6,8-9,11-14,20H,7,10,15-18H2,(H,30,34)(H,31,33)/t20-/m0/s1
InChIKeyDJKYWIRVJYXUDC-FQEVSTJZSA-N
XLogP5.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(benzylcarbamoyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189444
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 98055074
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94013191
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189194
N-[2-(benzylcarbamoyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43923445
1-(4-chlorophenyl)sulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133189446
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 92641554
(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641388
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 99130152
1-benzylsulfonyl-N-(2-bromophenyl)piperidine-3-carboxamide
CID 50808819
1-ethylsulfonyl-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 132660688
methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 92641920

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 98055232) is (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is DJKYWIRVJYXUDC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4S/c28-23-12-6-13-24(29)22(23)18-37(35,36)32-15-7-10-20(17-32)26(33)31-25-14-5-4-11-21(25)27(34)30-16-19-8-2-1-3-9-19/h1-6,8-9,11-14,20H,7,10,15-18H2,(H,30,34)(H,31,33)/t20-/m0/s1.
What are the key properties of (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 560.50 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 98055232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).