4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide

C26H27ClFN5O4S — CID 91473251

IUPAC4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(NC(=O)Nc2ccc(Cl)cc2)(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)CC1
InChIInChI=1S/C26H27ClFN5O4S/c1-33-14-12-26(13-15-33,32-25(35)30-19-9-7-18(27)8-10-19)24(34)31-22-11-6-17(16-21(22)28)20-4-2-3-5-23(20)38(29,36)37/h2-11,16H,12-15H2,1H3,(H,31,34)(H2,29,36,37)(H2,30,32,35)
InChIKeyLBQSLKKILSJWQH-UHFFFAOYSA-N
MW560.05 g/mol
LogP4.02
Rot. Bonds6

About 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide

4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide (PubChem CID 91473251) has the molecular formula C26H27ClFN5O4S and a molecular weight of 560.05 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide
PubChem CID91473251
Molecular FormulaC26H27ClFN5O4S
Molecular Weight560.05 g/mol
Exact Mass559.15
IUPAC Name4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(NC(=O)Nc2ccc(Cl)cc2)(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)CC1
InChIInChI=1S/C26H27ClFN5O4S/c1-33-14-12-26(13-15-33,32-25(35)30-19-9-7-18(27)8-10-19)24(34)31-22-11-6-17(16-21(22)28)20-4-2-3-5-23(20)38(29,36)37/h2-11,16H,12-15H2,1H3,(H,31,34)(H2,29,36,37)(H2,30,32,35)
InChIKeyLBQSLKKILSJWQH-UHFFFAOYSA-N
XLogP4.02
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide (CID 91473251) is 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide is CN1CCC(NC(=O)Nc2ccc(Cl)cc2)(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is LBQSLKKILSJWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O4S/c1-33-14-12-26(13-15-33,32-25(35)30-19-9-7-18(27)8-10-19)24(34)31-22-11-6-17(16-21(22)28)20-4-2-3-5-23(20)38(29,36)37/h2-11,16H,12-15H2,1H3,(H,31,34)(H2,29,36,37)(H2,30,32,35).
What are the key properties of 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide?
4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 560.05 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 91473251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).