5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid

C20H13ClN2O5S — CID 58937205

IUPAC5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1Cl
InChIInChI=1S/C20H13ClN2O5S/c21-16-10-9-14(11-15(16)20(24)25)29(26,27)23-13-7-5-12(6-8-13)19-22-17-3-1-2-4-18(17)28-19/h1-11,23H,(H,24,25)
InChIKeyIODBLUYIDHVWSI-UHFFFAOYSA-N
MW428.85 g/mol
LogP4.65
Rot. Bonds5

About 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid

5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid (PubChem CID 58937205) has the molecular formula C20H13ClN2O5S and a molecular weight of 428.85 g/mol. Its IUPAC name is 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid
PubChem CID58937205
Molecular FormulaC20H13ClN2O5S
Molecular Weight428.85 g/mol
Exact Mass428.02
IUPAC Name5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1Cl
InChIInChI=1S/C20H13ClN2O5S/c21-16-10-9-14(11-15(16)20(24)25)29(26,27)23-13-7-5-12(6-8-13)19-22-17-3-1-2-4-18(17)28-19/h1-11,23H,(H,24,25)
InChIKeyIODBLUYIDHVWSI-UHFFFAOYSA-N
XLogP4.65
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzenesulfonamide
CID 155560132
5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937139
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23101518
N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzenesulfonamide
CID 1362301
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzenesulfonamide
CID 3371014
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936
4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134146721
N-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]-4-fluorobenzenesulfonamide
CID 146733141
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 21169188
2-chloro-5-[[4-(4-methoxyanilino)phenyl]sulfamoyl]benzoic acid
CID 58937137
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid (CID 58937205) is 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid is O=C(O)c1cc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1Cl.
What is the InChIKey of 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid?
The InChIKey is IODBLUYIDHVWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O5S/c21-16-10-9-14(11-15(16)20(24)25)29(26,27)23-13-7-5-12(6-8-13)19-22-17-3-1-2-4-18(17)28-19/h1-11,23H,(H,24,25).
What are the key properties of 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid?
5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid has a molecular weight of 428.85 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid is sourced from PubChem (CID 58937205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).