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Clorexolone

C14H17ClN2O3S — CID 16473

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O
InChIInChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)
InChIKeyVPMWFZKOWULPGT-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.28
Rot. Bonds2

About Clorexolone

Clorexolone (PubChem CID 16473) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonamide.

Molecular Properties

Compound NameClorexolone
PubChem CID16473
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O
InChIInChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)
InChIKeyVPMWFZKOWULPGT-UHFFFAOYSA-N
XLogP2.28
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2623606
(4-chloro-3-(pyrrolidin-1-ylsulfonyl)phenyl)((trans)-octahydroisoquinolin-2(1H)-yl)methanone
CID 8803123
(4-chloro-3-(pyrrolidin-1-ylsulfonyl)phenyl)(octahydroisoquinolin-2(1H)-yl)methanone
CID 25005685
N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2095951
1-[4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoyl]piperidine
CID 2988752
1-{[2-Chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]sulfonyl}piperidine
CID 4806777
4-chloro-N-(2-phenylethyl)-3-(1-pyrrolidinylsulfonyl)benzamide
CID 2985847

Frequently Asked Questions

What is the IUPAC name of Clorexolone?
The IUPAC name of Clorexolone (CID 16473) is 6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonamide.
What is the SMILES notation for Clorexolone?
The canonical SMILES for Clorexolone is NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O.
What is the InChIKey of Clorexolone?
The InChIKey is VPMWFZKOWULPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20).
What are the key properties of Clorexolone?
Clorexolone has a molecular weight of 328.82 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Clorexolone is sourced from PubChem (CID 16473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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