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

C26H28BrN3O5S2 — CID 99940101

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Br)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H28BrN3O5S2/c1-19-2-8-24(9-3-19)29-37(34,35)25-12-10-23(11-13-25)28-26(31)21-14-16-30(17-15-21)36(32,33)18-20-4-6-22(27)7-5-20/h2-13,21,29H,14-18H2,1H3,(H,28,31)
InChIKeyHQZHRYNHNYSHSJ-UHFFFAOYSA-N
MW606.56 g/mol
LogP4.74
Rot. Bonds8

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

1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 99940101) has the molecular formula C26H28BrN3O5S2 and a molecular weight of 606.56 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
PubChem CID99940101
Molecular FormulaC26H28BrN3O5S2
Molecular Weight606.56 g/mol
Exact Mass605.07
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Br)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H28BrN3O5S2/c1-19-2-8-24(9-3-19)29-37(34,35)25-12-10-23(11-13-25)28-26(31)21-14-16-30(17-15-21)36(32,33)18-20-4-6-22(27)7-5-20/h2-13,21,29H,14-18H2,1H3,(H,28,31)
InChIKeyHQZHRYNHNYSHSJ-UHFFFAOYSA-N
XLogP4.74
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 43876150
1-[(4-methylphenyl)methylsulfonyl]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 43909876
1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43885234
1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99941437
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021390
1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 99956141
1-[(4-bromophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 53284038
1-benzyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 45019498
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106
N-(4-bromo-3-chlorophenyl)-1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43905199
1-[(4-chlorophenyl)methylsulfonyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 99952302

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide (CID 99940101) is 1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Br)cc4)CC3)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
The InChIKey is HQZHRYNHNYSHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5S2/c1-19-2-8-24(9-3-19)29-37(34,35)25-12-10-23(11-13-25)28-26(31)21-14-16-30(17-15-21)36(32,33)18-20-4-6-22(27)7-5-20/h2-13,21,29H,14-18H2,1H3,(H,28,31).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 606.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 99940101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).