4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

C13H16BrNO4S — CID 60809051

IUPAC4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C13H16BrNO4S/c14-10-2-1-3-12(8-10)20(18,19)15-11-6-4-9(5-7-11)13(16)17/h1-3,8-9,11,15H,4-7H2,(H,16,17)
InChIKeyFVDFBHMDEGEYNH-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.37
Rot. Bonds4

About 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 60809051) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID60809051
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C13H16BrNO4S/c14-10-2-1-3-12(8-10)20(18,19)15-11-6-4-9(5-7-11)13(16)17/h1-3,8-9,11,15H,4-7H2,(H,16,17)
InChIKeyFVDFBHMDEGEYNH-UHFFFAOYSA-N
XLogP2.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808567
N-(4-aminocyclohexyl)-3-bromobenzenesulfonamide
CID 62314743
N-(azepan-4-yl)-3-bromobenzenesulfonamide
CID 107172896
cis-(1R,3S)-3-[(3-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321518
3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide
CID 51121937
4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60809042
3-bromo-N-piperidin-3-ylbenzenesulfonamide
CID 63321214
4-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808728
3-(4-bromophenyl)sulfonyl-N-cyclohexylbenzenesulfonamide
CID 1356174
N-[3-[(3-bromophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35541087
3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
CID 114179808
3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide
CID 176717248

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 60809051) is 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NS(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FVDFBHMDEGEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c14-10-2-1-3-12(8-10)20(18,19)15-11-6-4-9(5-7-11)13(16)17/h1-3,8-9,11,15H,4-7H2,(H,16,17).
What are the key properties of 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).