(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide

C25H25Cl2N3O5S2 — CID 98054531

IUPAC(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C25H25Cl2N3O5S2/c26-20-9-8-19(24(27)15-20)17-36(32,33)30-14-4-5-18(16-30)25(31)28-21-10-12-23(13-11-21)37(34,35)29-22-6-2-1-3-7-22/h1-3,6-13,15,18,29H,4-5,14,16-17H2,(H,28,31)/t18-/m0/s1
InChIKeyNLIDDAUFMUXMJX-SFHVURJKSA-N
MW582.53 g/mol
LogP4.97
Rot. Bonds8

About (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide

(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 98054531) has the molecular formula C25H25Cl2N3O5S2 and a molecular weight of 582.53 g/mol. Its IUPAC name is (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
PubChem CID98054531
Molecular FormulaC25H25Cl2N3O5S2
Molecular Weight582.53 g/mol
Exact Mass581.06
IUPAC Name(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C25H25Cl2N3O5S2/c26-20-9-8-19(24(27)15-20)17-36(32,33)30-14-4-5-18(16-30)25(31)28-21-10-12-23(13-11-21)37(34,35)29-22-6-2-1-3-7-22/h1-3,6-13,15,18,29H,4-5,14,16-17H2,(H,28,31)/t18-/m0/s1
InChIKeyNLIDDAUFMUXMJX-SFHVURJKSA-N
XLogP4.97
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 94864234
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99665851
(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 28633861
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 98054801
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99665675
(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 94862217
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 94864145
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 50809028
(3R)-N-(3-acetylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641632
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 99667016
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide (CID 98054531) is (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is NLIDDAUFMUXMJX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5S2/c26-20-9-8-19(24(27)15-20)17-36(32,33)30-14-4-5-18(16-30)25(31)28-21-10-12-23(13-11-21)37(34,35)29-22-6-2-1-3-7-22/h1-3,6-13,15,18,29H,4-5,14,16-17H2,(H,28,31)/t18-/m0/s1.
What are the key properties of (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide?
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 582.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 98054531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).