5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid

C17H15ClN2O5S — CID 69233539

IUPAC5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1nc2cc(Cl)ccc2o1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C17H15ClN2O5S/c1-3-20(17-19-14-8-11(18)5-7-15(14)25-17)26(23,24)12-6-4-10(2)13(9-12)16(21)22/h4-9H,3H2,1-2H3,(H,21,22)
InChIKeyUBQBESSSYLPCKM-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.70
Rot. Bonds5

About 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid

5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid (PubChem CID 69233539) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid
PubChem CID69233539
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1nc2cc(Cl)ccc2o1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C17H15ClN2O5S/c1-3-20(17-19-14-8-11(18)5-7-15(14)25-17)26(23,24)12-6-4-10(2)13(9-12)16(21)22/h4-9H,3H2,1-2H3,(H,21,22)
InChIKeyUBQBESSSYLPCKM-UHFFFAOYSA-N
XLogP3.70
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid
CID 90891021
methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate
CID 90756042
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
4-chloro-N-ethyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzenesulfonamide
CID 15541218
5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69236674
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
N'-(5-chloro-1,3-benzoxazol-2-yl)-N'-methylethane-1,2-diamine
CID 83839740
5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 60951704
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
CID 7454068
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
3-chloro-N-ethyl-4-methyl-N-phenylbenzenesulfonamide
CID 3859745
5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 43215455

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid (CID 69233539) is 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid is CCN(c1nc2cc(Cl)ccc2o1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is UBQBESSSYLPCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-3-20(17-19-14-8-11(18)5-7-15(14)25-17)26(23,24)12-6-4-10(2)13(9-12)16(21)22/h4-9H,3H2,1-2H3,(H,21,22).
What are the key properties of 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid?
5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 394.84 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 69233539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).