4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

C15H21NO4S — CID 79525485

IUPAC4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H21NO4S/c17-15(18)14-8-6-12(7-9-14)10-16-21(19,20)11-13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2,(H,17,18)
InChIKeyAXEQNDGYNFGCFZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.00
Rot. Bonds6

About 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525485) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79525485
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H21NO4S/c17-15(18)14-8-6-12(7-9-14)10-16-21(19,20)11-13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2,(H,17,18)
InChIKeyAXEQNDGYNFGCFZ-UHFFFAOYSA-N
XLogP2.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorocyclohexyl)methyl]-2-phenylethanesulfonamide
CID 106136203
4-[[(2,6-difluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 132971400
1-phenyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]methanesulfonamide
CID 121108054
N-(cyclopropylmethyl)-1-(3-fluorophenyl)methanesulfonamide
CID 56513002
4-[[(4-iodophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 79525486
4-[2-(benzylsulfamoyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672900
4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672800
N-[(2-chlorocyclohexyl)methyl]-1-phenylmethanesulfonamide
CID 65032886
1-phenyl-N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride
CID 119968538
3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
CID 63713772
4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532149
4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 25003957

Frequently Asked Questions

What is the IUPAC name of 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (CID 79525485) is 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AXEQNDGYNFGCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-15(18)14-8-6-12(7-9-14)10-16-21(19,20)11-13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2,(H,17,18).
What are the key properties of 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).