4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid

C22H16ClFN2O7S — CID 24763125

IUPAC4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C22H16ClFN2O7S/c1-32-18-7-4-14(23)10-19(18)34(30,31)26-11-33-20-16(24)8-13(9-17(20)26)21(27)25-15-5-2-12(3-6-15)22(28)29/h2-10H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyKSTXKVCLUHCXEM-UHFFFAOYSA-N
MW506.90 g/mol
LogP3.98
Rot. Bonds6

About 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid

4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid (PubChem CID 24763125) has the molecular formula C22H16ClFN2O7S and a molecular weight of 506.90 g/mol. Its IUPAC name is 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
PubChem CID24763125
Molecular FormulaC22H16ClFN2O7S
Molecular Weight506.90 g/mol
Exact Mass506.04
IUPAC Name4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C22H16ClFN2O7S/c1-32-18-7-4-14(23)10-19(18)34(30,31)26-11-33-20-16(24)8-13(9-17(20)26)21(27)25-15-5-2-12(3-6-15)22(28)29/h2-10H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyKSTXKVCLUHCXEM-UHFFFAOYSA-N
XLogP3.98
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24762962
ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
CID 66788838
ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate
CID 66789380
2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]-2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 90839916
3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide
CID 141181138
2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962708
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid
CID 46213896
[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate
CID 66789585
4-[[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 11977548
ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
CID 66789368
2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 24762480

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid (CID 24763125) is 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid is COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid?
The InChIKey is KSTXKVCLUHCXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O7S/c1-32-18-7-4-14(23)10-19(18)34(30,31)26-11-33-20-16(24)8-13(9-17(20)26)21(27)25-15-5-2-12(3-6-15)22(28)29/h2-10H,11H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid?
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid has a molecular weight of 506.90 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 24763125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).