methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate

C16H14N2O5S — CID 110759890

IUPACmethyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(C)oc3c2)cc1
InChIInChI=1S/C16H14N2O5S/c1-10-17-14-8-7-13(9-15(14)23-10)24(20,21)18-12-5-3-11(4-6-12)16(19)22-2/h3-9,18H,1-2H3
InChIKeyFFUKGBRHJBTORQ-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate

methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate (PubChem CID 110759890) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
PubChem CID110759890
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Namemethyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(C)oc3c2)cc1
InChIInChI=1S/C16H14N2O5S/c1-10-17-14-8-7-13(9-15(14)23-10)24(20,21)18-12-5-3-11(4-6-12)16(19)22-2/h3-9,18H,1-2H3
InChIKeyFFUKGBRHJBTORQ-UHFFFAOYSA-N
XLogP2.72
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 110729102
N-(2-methyl-1,3-benzoxazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110729058
4-acetyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 9240650
N-(2-methyl-1,3-benzoxazol-6-yl)-4-propylbenzenesulfonamide
CID 59018250
methyl 4-[[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]sulfamoyl]benzoate
CID 24510176
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-methyl-1,3-benzoxazole-6-sulfonamide
CID 167904396
methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide
CID 110760604
2-methyl-N-(4-propan-2-yloxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 110760591
methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
4-methoxy-2,6-dimethyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 110729090
methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate
CID 15999609

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate (CID 110759890) is methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(C)oc3c2)cc1.
What is the InChIKey of methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The InChIKey is FFUKGBRHJBTORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-10-17-14-8-7-13(9-15(14)23-10)24(20,21)18-12-5-3-11(4-6-12)16(19)22-2/h3-9,18H,1-2H3.
What are the key properties of methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate has a molecular weight of 346.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 110759890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).