1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide

C25H26BrN3O5S2 — CID 99941437

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C25H26BrN3O5S2/c26-21-6-4-5-19(17-21)18-35(31,32)29-15-13-20(14-16-29)25(30)27-22-9-11-24(12-10-22)36(33,34)28-23-7-2-1-3-8-23/h1-12,17,20,28H,13-16,18H2,(H,27,30)
InChIKeyDARVVAPGWKYTEW-UHFFFAOYSA-N
MW592.54 g/mol
LogP4.43
Rot. Bonds8

About 1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide (PubChem CID 99941437) has the molecular formula C25H26BrN3O5S2 and a molecular weight of 592.54 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
PubChem CID99941437
Molecular FormulaC25H26BrN3O5S2
Molecular Weight592.54 g/mol
Exact Mass591.05
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C25H26BrN3O5S2/c26-21-6-4-5-19(17-21)18-35(31,32)29-15-13-20(14-16-29)25(30)27-22-9-11-24(12-10-22)36(33,34)28-23-7-2-1-3-8-23/h1-12,17,20,28H,13-16,18H2,(H,27,30)
InChIKeyDARVVAPGWKYTEW-UHFFFAOYSA-N
XLogP4.43
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 99956141
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 43876150
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 99940101
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28565911
1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 28633746
azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 92673835
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 43885429
(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
CID 92641267
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide (CID 99941437) is 1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide?
The InChIKey is DARVVAPGWKYTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O5S2/c26-21-6-4-5-19(17-21)18-35(31,32)29-15-13-20(14-16-29)25(30)27-22-9-11-24(12-10-22)36(33,34)28-23-7-2-1-3-8-23/h1-12,17,20,28H,13-16,18H2,(H,27,30).
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide?
1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide has a molecular weight of 592.54 g/mol, XLogP of 4.43, 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-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 99941437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).