(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide

C26H27Cl2N3O5S2 — CID 98054801

IUPAC(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)C3)cc2)c1
InChIInChI=1S/C26H27Cl2N3O5S2/c1-18-5-2-7-21(15-18)30-38(35,36)22-12-10-20(11-13-22)29-26(32)19-6-4-14-31(16-19)37(33,34)17-23-24(27)8-3-9-25(23)28/h2-3,5,7-13,15,19,30H,4,6,14,16-17H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyIAHDAJSCXNYBHL-IBGZPJMESA-N
MW596.56 g/mol
LogP5.28
Rot. Bonds8

About (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide

(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide (PubChem CID 98054801) has the molecular formula C26H27Cl2N3O5S2 and a molecular weight of 596.56 g/mol. Its IUPAC name is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
PubChem CID98054801
Molecular FormulaC26H27Cl2N3O5S2
Molecular Weight596.56 g/mol
Exact Mass595.08
IUPAC Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)C3)cc2)c1
InChIInChI=1S/C26H27Cl2N3O5S2/c1-18-5-2-7-21(15-18)30-38(35,36)22-12-10-20(11-13-22)29-26(32)19-6-4-14-31(16-19)37(33,34)17-23-24(27)8-3-9-25(23)28/h2-3,5,7-13,15,19,30H,4,6,14,16-17H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyIAHDAJSCXNYBHL-IBGZPJMESA-N
XLogP5.28
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99665851
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 99667016
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99667195
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 100504416
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92641688
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 98054531
1-(3-chloro-4-methylphenyl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 3214784
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 43876150
1-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 50808955
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92642100

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide (CID 98054801) is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide is Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)C3)cc2)c1.
What is the InChIKey of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide?
The InChIKey is IAHDAJSCXNYBHL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27Cl2N3O5S2/c1-18-5-2-7-21(15-18)30-38(35,36)22-12-10-20(11-13-22)29-26(32)19-6-4-14-31(16-19)37(33,34)17-23-24(27)8-3-9-25(23)28/h2-3,5,7-13,15,19,30H,4,6,14,16-17H2,1H3,(H,29,32)/t19-/m0/s1.
What are the key properties of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide?
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide has a molecular weight of 596.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 98054801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).