3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid

C12H12BrCl2NO4S — CID 66030564

IUPAC3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)C1
InChIInChI=1S/C12H12BrCl2NO4S/c13-7-4-9(14)11(10(15)5-7)21(19,20)16-8-2-1-6(3-8)12(17)18/h4-6,8,16H,1-3H2,(H,17,18)
InChIKeyUDWBOSUGMCTVKG-UHFFFAOYSA-N
MW417.11 g/mol
LogP3.29
Rot. Bonds4

About 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid

3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid (PubChem CID 66030564) has the molecular formula C12H12BrCl2NO4S and a molecular weight of 417.11 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
PubChem CID66030564
Molecular FormulaC12H12BrCl2NO4S
Molecular Weight417.11 g/mol
Exact Mass414.90
IUPAC Name3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)C1
InChIInChI=1S/C12H12BrCl2NO4S/c13-7-4-9(14)11(10(15)5-7)21(19,20)16-8-2-1-6(3-8)12(17)18/h4-6,8,16H,1-3H2,(H,17,18)
InChIKeyUDWBOSUGMCTVKG-UHFFFAOYSA-N
XLogP3.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.11
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2,6-dichloro-N-cyclohexylbenzenesulfonamide
CID 60640000
3-[(2,6-dichlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042404
4-bromo-2,6-dichloro-N-(4-oxocyclohexyl)benzenesulfonamide
CID 43652967
3-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66031557
cis-(1R,3S)-3-[(5-chloro-2-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321490
3-[(2,6-difluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66030948
4-bromo-2,6-dichloro-N-(1-cyclopropylpiperidin-4-yl)benzenesulfonamide
CID 18141545
4-bromo-2,6-dichloro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 95400196
cis-(1R,3S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321526
cis-(1R,3S)-3-[(5-chloro-2-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321577
cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675321
3-[(2,5-dimethylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66031352

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid (CID 66030564) is 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)C1.
What is the InChIKey of 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid?
The InChIKey is UDWBOSUGMCTVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO4S/c13-7-4-9(14)11(10(15)5-7)21(19,20)16-8-2-1-6(3-8)12(17)18/h4-6,8,16H,1-3H2,(H,17,18).
What are the key properties of 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid?
3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 417.11 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66030564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).