4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide

C13H9ClN2O3S2 — CID 23501102

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C13H9ClN2O3S2/c14-9-7-8(21(15,17)18)5-6-12(9)20-13-16-10-3-1-2-4-11(10)19-13/h1-7H,(H2,15,17,18)
InChIKeyAOLBHEPITUFYHJ-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.28
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide

4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide (PubChem CID 23501102) has the molecular formula C13H9ClN2O3S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide
PubChem CID23501102
Molecular FormulaC13H9ClN2O3S2
Molecular Weight340.81 g/mol
Exact Mass339.97
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C13H9ClN2O3S2/c14-9-7-8(21(15,17)18)5-6-12(9)20-13-16-10-3-1-2-4-11(10)19-13/h1-7H,(H2,15,17,18)
InChIKeyAOLBHEPITUFYHJ-UHFFFAOYSA-N
XLogP3.28
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide
CID 60987266
N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide
CID 10184649
[2-(1,3-benzoxazol-2-ylsulfanyl)-6-chlorophenyl]methanamine
CID 55079140
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
CID 23962876
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-sulfamoylphenyl)propanamide
CID 46620208
2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
CID 107930936
[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
CID 43657650
4-amino-3-(1,3-benzoxazol-2-ylsulfanyl)benzamide
CID 63356630
N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine
CID 114864141
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidin-4-amine
CID 116798176
4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide
CID 51086703
2-(2-chloro-6-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazole
CID 62483848

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide (CID 23501102) is 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide is NS(=O)(=O)c1ccc(Sc2nc3ccccc3o2)c(Cl)c1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide?
The InChIKey is AOLBHEPITUFYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S2/c14-9-7-8(21(15,17)18)5-6-12(9)20-13-16-10-3-1-2-4-11(10)19-13/h1-7H,(H2,15,17,18).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide?
4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide has a molecular weight of 340.81 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide is sourced from PubChem (CID 23501102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).