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

C14H18BrNO4S — CID 1187331

IUPAC4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO4S/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)
InChIKeyOEXAASQOHMSUSV-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.62
Rot. Bonds5

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

4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 1187331) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID1187331
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO4S/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)
InChIKeyOEXAASQOHMSUSV-UHFFFAOYSA-N
XLogP2.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 1187331) is 4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OEXAASQOHMSUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/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-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 376.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1187331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).