1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide

C26H27ClFN3O4S — CID 45021735

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)cc1
InChIInChI=1S/C26H27ClFN3O4S/c1-35-21-9-5-20(6-10-21)30-36(33,34)22-11-7-19(8-12-22)29-26(32)18-13-15-31(16-14-18)17-23-24(27)3-2-4-25(23)28/h2-12,18,30H,13-17H2,1H3,(H,29,32)
InChIKeyMRLNPJYHSXYADE-UHFFFAOYSA-N
MW532.04 g/mol
LogP5.14
Rot. Bonds8

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 45021735) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
PubChem CID45021735
Molecular FormulaC26H27ClFN3O4S
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)cc1
InChIInChI=1S/C26H27ClFN3O4S/c1-35-21-9-5-20(6-10-21)30-36(33,34)22-11-7-19(8-12-22)29-26(32)18-13-15-31(16-14-18)17-23-24(27)3-2-4-25(23)28/h2-12,18,30H,13-17H2,1H3,(H,29,32)
InChIKeyMRLNPJYHSXYADE-UHFFFAOYSA-N
XLogP5.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 45009865
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 45013321
1-[(2-chloro-6-fluorophenyl)methyl]-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 45007066
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3909641
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021390
1-[(2,6-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 43919691
1-[(2,6-dichlorophenyl)methyl]-N-[4-(diethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 38096715
1-benzyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 45019498
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45017760
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 40921987
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 45018841

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide (CID 45021735) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
The InChIKey is MRLNPJYHSXYADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-35-21-9-5-20(6-10-21)30-36(33,34)22-11-7-19(8-12-22)29-26(32)18-13-15-31(16-14-18)17-23-24(27)3-2-4-25(23)28/h2-12,18,30H,13-17H2,1H3,(H,29,32).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 45021735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).