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

C13H15BrClNO4S — CID 106605170

IUPAC1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(Cl)c(Br)c2)CCCCC1
InChIInChI=1S/C13H15BrClNO4S/c14-10-8-9(4-5-11(10)15)21(19,20)16-13(12(17)18)6-2-1-3-7-13/h4-5,8,16H,1-3,6-7H2,(H,17,18)
InChIKeyMRQUVJHLKBHAAF-UHFFFAOYSA-N
MW396.69 g/mol
LogP3.17
Rot. Bonds4

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

1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 106605170) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID106605170
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(Cl)c(Br)c2)CCCCC1
InChIInChI=1S/C13H15BrClNO4S/c14-10-8-9(4-5-11(10)15)21(19,20)16-13(12(17)18)6-2-1-3-7-13/h4-5,8,16H,1-3,6-7H2,(H,17,18)
InChIKeyMRQUVJHLKBHAAF-UHFFFAOYSA-N
XLogP3.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-3-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 103862710
1-[(3-chloro-4-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43172932
1-[(3-chloro-4-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 115776568
1-[(3-fluorophenyl)sulfonylamino]cycloheptane-1-carboxylic acid
CID 43341837
1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 18679392
1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81165222
1-[(3-fluoro-4-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43361594
1-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 974157
1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 43245132
1-[(4-carbamoylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43172930
1-[(4-phenoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 18679369
3-bromo-4-chloro-N-(1-ethylcyclobutyl)benzenesulfonamide
CID 106612674

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 106605170) is 1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(Cl)c(Br)c2)CCCCC1.
What is the InChIKey of 1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MRQUVJHLKBHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c14-10-8-9(4-5-11(10)15)21(19,20)16-13(12(17)18)6-2-1-3-7-13/h4-5,8,16H,1-3,6-7H2,(H,17,18).
What are the key properties of 1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 396.69 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106605170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).