4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

C13H14ClF2NO4S — CID 122071127

IUPAC4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2c(Cl)ccc(F)c2F)CC1
InChIInChI=1S/C13H14ClF2NO4S/c14-9-5-6-10(15)11(16)12(9)22(20,21)17-8-3-1-7(2-4-8)13(18)19/h5-8,17H,1-4H2,(H,18,19)
InChIKeyTYTWKJXQLTYEDS-UHFFFAOYSA-N
MW353.77 g/mol
LogP2.54
Rot. Bonds4

About 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 122071127) has the molecular formula C13H14ClF2NO4S and a molecular weight of 353.77 g/mol. Its IUPAC name is 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID122071127
Molecular FormulaC13H14ClF2NO4S
Molecular Weight353.77 g/mol
Exact Mass353.03
IUPAC Name4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2c(Cl)ccc(F)c2F)CC1
InChIInChI=1S/C13H14ClF2NO4S/c14-9-5-6-10(15)11(16)12(9)22(20,21)17-8-3-1-7(2-4-8)13(18)19/h5-8,17H,1-4H2,(H,18,19)
InChIKeyTYTWKJXQLTYEDS-UHFFFAOYSA-N
XLogP2.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60809042
3-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66031557
3-[(2,6-difluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66030948
4-[(4-chloro-2-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808405
N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide
CID 139002220
3-[(2,6-dichlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042404
4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 120968698
2,6-dichloro-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 43389462
3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66030564
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
cis-(1R,3S)-3-[(5-chloro-2-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321490

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 122071127) is 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NS(=O)(=O)c2c(Cl)ccc(F)c2F)CC1.
What is the InChIKey of 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is TYTWKJXQLTYEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO4S/c14-9-5-6-10(15)11(16)12(9)22(20,21)17-8-3-1-7(2-4-8)13(18)19/h5-8,17H,1-4H2,(H,18,19).
What are the key properties of 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 353.77 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2,3-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122071127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).