N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide

C28H33N3O5S — CID 45017140

IUPACN-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4C)CC3)cc2)c1
InChIInChI=1S/C28H33N3O5S/c1-20-6-4-5-7-22(20)19-31-16-14-21(15-17-31)28(32)29-23-8-11-25(12-9-23)37(33,34)30-26-18-24(35-2)10-13-27(26)36-3/h4-13,18,21,30H,14-17,19H2,1-3H3,(H,29,32)
InChIKeyAQBXNKDXINHKEX-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.66
Rot. Bonds9

About N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide

N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 45017140) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID45017140
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4C)CC3)cc2)c1
InChIInChI=1S/C28H33N3O5S/c1-20-6-4-5-7-22(20)19-31-16-14-21(15-17-31)28(32)29-23-8-11-25(12-9-23)37(33,34)30-26-18-24(35-2)10-13-27(26)36-3/h4-13,18,21,30H,14-17,19H2,1-3H3,(H,29,32)
InChIKeyAQBXNKDXINHKEX-UHFFFAOYSA-N
XLogP4.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide (CID 45017140) is N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide is COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4C)CC3)cc2)c1.
What is the InChIKey of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is AQBXNKDXINHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-20-6-4-5-7-22(20)19-31-16-14-21(15-17-31)28(32)29-23-8-11-25(12-9-23)37(33,34)30-26-18-24(35-2)10-13-27(26)36-3/h4-13,18,21,30H,14-17,19H2,1-3H3,(H,29,32).
What are the key properties of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide?
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 45017140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).