1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide

C26H27BrClN3O5S2 — CID 99956141

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C26H27BrClN3O5S2/c1-18-24(28)6-3-7-25(18)30-38(35,36)23-10-8-22(9-11-23)29-26(32)20-12-14-31(15-13-20)37(33,34)17-19-4-2-5-21(27)16-19/h2-11,16,20,30H,12-15,17H2,1H3,(H,29,32)
InChIKeySVLPRAGUCMCAJX-UHFFFAOYSA-N
MW641.01 g/mol
LogP5.39
Rot. Bonds8

About 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 99956141) has the molecular formula C26H27BrClN3O5S2 and a molecular weight of 641.01 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
PubChem CID99956141
Molecular FormulaC26H27BrClN3O5S2
Molecular Weight641.01 g/mol
Exact Mass639.03
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C26H27BrClN3O5S2/c1-18-24(28)6-3-7-25(18)30-38(35,36)23-10-8-22(9-11-23)29-26(32)20-12-14-31(15-13-20)37(33,34)17-19-4-2-5-21(27)16-19/h2-11,16,20,30H,12-15,17H2,1H3,(H,29,32)
InChIKeySVLPRAGUCMCAJX-UHFFFAOYSA-N
XLogP5.39
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.01
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160
1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99941437
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
N-(3-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642542
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 99667016
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 43876150
1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 46770098
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 99940101
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 43885429
1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28565911

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide (CID 99956141) is 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide is Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
The InChIKey is SVLPRAGUCMCAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O5S2/c1-18-24(28)6-3-7-25(18)30-38(35,36)23-10-8-22(9-11-23)29-26(32)20-12-14-31(15-13-20)37(33,34)17-19-4-2-5-21(27)16-19/h2-11,16,20,30H,12-15,17H2,1H3,(H,29,32).
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 641.01 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 99956141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).