4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C14H18ClNO4S — CID 773542

IUPAC4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h5-8,10-11,16H,1-4,9H2,(H,17,18)
InChIKeyQSAMXYYSGGMNTJ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.51
Rot. Bonds5

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

4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 773542) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID773542
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h5-8,10-11,16H,1-4,9H2,(H,17,18)
InChIKeyQSAMXYYSGGMNTJ-UHFFFAOYSA-N
XLogP2.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 773542) is 4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QSAMXYYSGGMNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h5-8,10-11,16H,1-4,9H2,(H,17,18).
What are the key properties of 4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 331.82 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 773542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).