N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide

C25H31ClFN3O3S — CID 100686065

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H31ClFN3O3S/c26-21-6-5-20(24(27)17-21)18-29-15-11-19(12-16-29)25(31)28-22-7-9-23(10-8-22)34(32,33)30-13-3-1-2-4-14-30/h5-10,17,19H,1-4,11-16,18H2,(H,28,31)
InChIKeyJPPNXSSHBFWZSR-UHFFFAOYSA-N
MW508.06 g/mol
LogP4.89
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 100686065) has the molecular formula C25H31ClFN3O3S and a molecular weight of 508.06 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID100686065
Molecular FormulaC25H31ClFN3O3S
Molecular Weight508.06 g/mol
Exact Mass507.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H31ClFN3O3S/c26-21-6-5-20(24(27)17-21)18-29-15-11-19(12-16-29)25(31)28-22-7-9-23(10-8-22)34(32,33)30-13-3-1-2-4-14-30/h5-10,17,19H,1-4,11-16,18H2,(H,28,31)
InChIKeyJPPNXSSHBFWZSR-UHFFFAOYSA-N
XLogP4.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.06
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 100684880
1-[(4-chloro-2-fluorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 99826811
1-[(3,4-dichlorophenyl)methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43922106
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 100684708
N-(4-bromo-3-chlorophenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 100685849
1-[(4-chloro-2-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 100683953
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 1077650
N-(3-chloro-4-fluorophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43923094
1-[(2,4-dichlorophenyl)methyl]-N-[4-(diethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 38096708
N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 100684851
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-(4-acetamidophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43924255

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide (CID 100686065) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is JPPNXSSHBFWZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O3S/c26-21-6-5-20(24(27)17-21)18-29-15-11-19(12-16-29)25(31)28-22-7-9-23(10-8-22)34(32,33)30-13-3-1-2-4-14-30/h5-10,17,19H,1-4,11-16,18H2,(H,28,31).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 508.06 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 100686065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).