4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

C21H24FNO4S — CID 25205186

IUPAC4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24FNO4S/c22-19-12-8-17(9-13-19)15-23(28(26,27)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(24)25/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,(H,24,25)
InChIKeyDESXZXZGHZRVNQ-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.91
Rot. Bonds7

About 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 25205186) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID25205186
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24FNO4S/c22-19-12-8-17(9-13-19)15-23(28(26,27)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(24)25/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,(H,24,25)
InChIKeyDESXZXZGHZRVNQ-UHFFFAOYSA-N
XLogP3.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 25205186) is 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DESXZXZGHZRVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c22-19-12-8-17(9-13-19)15-23(28(26,27)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(24)25/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,(H,24,25).
What are the key properties of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25205186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).