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

C22H26FNO4S — CID 57450324

IUPAC4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN(Cc2ccc(F)cc2)S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26FNO4S/c23-21-12-8-18(9-13-21)15-24(14-17-6-10-20(11-7-17)22(25)26)29(27,28)16-19-4-2-1-3-5-19/h1-5,8-9,12-13,17,20H,6-7,10-11,14-16H2,(H,25,26)
InChIKeyBJQSFVUCCKFJTR-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.05
Rot. Bonds8

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

4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 57450324) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID57450324
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN(Cc2ccc(F)cc2)S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26FNO4S/c23-21-12-8-18(9-13-21)15-24(14-17-6-10-20(11-7-17)22(25)26)29(27,28)16-19-4-2-1-3-5-19/h1-5,8-9,12-13,17,20H,6-7,10-11,14-16H2,(H,25,26)
InChIKeyBJQSFVUCCKFJTR-UHFFFAOYSA-N
XLogP4.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 57450324) is 4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CN(Cc2ccc(F)cc2)S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BJQSFVUCCKFJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c23-21-12-8-18(9-13-21)15-24(14-17-6-10-20(11-7-17)22(25)26)29(27,28)16-19-4-2-1-3-5-19/h1-5,8-9,12-13,17,20H,6-7,10-11,14-16H2,(H,25,26).
What are the key properties of 4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzylsulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57450324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).