cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate

C13H15BrClNO4S — CID 81292391

IUPACcyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC2CCCC2)cc(Cl)c1Br
InChIInChI=1S/C13H15BrClNO4S/c14-12-10(15)5-9(6-11(12)21(16,18)19)13(17)20-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H2,16,18,19)
InChIKeyZIBFIXCCVSQUBL-UHFFFAOYSA-N
MW396.69 g/mol
LogP3.10
Rot. Bonds4

About cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate

cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate (PubChem CID 81292391) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namecyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate
PubChem CID81292391
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Namecyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC2CCCC2)cc(Cl)c1Br
InChIInChI=1S/C13H15BrClNO4S/c14-12-10(15)5-9(6-11(12)21(16,18)19)13(17)20-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H2,16,18,19)
InChIKeyZIBFIXCCVSQUBL-UHFFFAOYSA-N
XLogP3.10
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
cyclohexylmethyl 4-amino-3,5-dichlorobenzoate
CID 82831029
butyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295306
cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate
CID 60716775
4-bromo-3-chloro-N-cyclopropyl-N-methyl-5-sulfamoylbenzamide
CID 81290579
oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
CID 65379651
5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
CID 81291287
4-bromo-3-chloro-N-cyclopropyl-N-propyl-5-sulfamoylbenzamide
CID 81290681
4-bromo-3-chloro-N,N-dimethyl-5-sulfamoylbenzamide
CID 81291381
cyclopropylmethyl 4-methoxy-3-sulfamoylbenzoate
CID 65382037
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
oxolan-3-ylmethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65375100

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
The IUPAC name of cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate (CID 81292391) is cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
The canonical SMILES for cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OCC2CCCC2)cc(Cl)c1Br.
What is the InChIKey of cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
The InChIKey is ZIBFIXCCVSQUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c14-12-10(15)5-9(6-11(12)21(16,18)19)13(17)20-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H2,16,18,19).
What are the key properties of cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate has a molecular weight of 396.69 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 81292391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).