ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate

C25H20ClF3N2O7S — CID 66788838

IUPACethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3c(c(C(F)(F)F)c2)OCN3S(=O)(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C25H20ClF3N2O7S/c1-3-37-24(33)14-4-7-17(8-5-14)30-23(32)15-10-18(25(27,28)29)22-19(11-15)31(13-38-22)39(34,35)21-12-16(26)6-9-20(21)36-2/h4-12H,3,13H2,1-2H3,(H,30,32)
InChIKeyJXIQOAHFVMHBNA-UHFFFAOYSA-N
MW584.96 g/mol
LogP5.34
Rot. Bonds7

About ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate

ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate (PubChem CID 66788838) has the molecular formula C25H20ClF3N2O7S and a molecular weight of 584.96 g/mol. Its IUPAC name is ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
PubChem CID66788838
Molecular FormulaC25H20ClF3N2O7S
Molecular Weight584.96 g/mol
Exact Mass584.06
IUPAC Nameethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3c(c(C(F)(F)F)c2)OCN3S(=O)(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C25H20ClF3N2O7S/c1-3-37-24(33)14-4-7-17(8-5-14)30-23(32)15-10-18(25(27,28)29)22-19(11-15)31(13-38-22)39(34,35)21-12-16(26)6-9-20(21)36-2/h4-12H,3,13H2,1-2H3,(H,30,32)
InChIKeyJXIQOAHFVMHBNA-UHFFFAOYSA-N
XLogP5.34
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.96
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate 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
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24763125
3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide
CID 141181138
ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate
CID 66789380
ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
CID 66789368
ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate
CID 66790192
[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate
CID 66789585
2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962708
ethyl 4-[(3,5-dimethoxy-4-methylbenzoyl)amino]benzoate
CID 2677147
ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 66974017
2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid
CID 46213896
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate (CID 66788838) is ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc3c(c(C(F)(F)F)c2)OCN3S(=O)(=O)c2cc(Cl)ccc2OC)cc1.
What is the InChIKey of ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate?
The InChIKey is JXIQOAHFVMHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O7S/c1-3-37-24(33)14-4-7-17(8-5-14)30-23(32)15-10-18(25(27,28)29)22-19(11-15)31(13-38-22)39(34,35)21-12-16(26)6-9-20(21)36-2/h4-12H,3,13H2,1-2H3,(H,30,32).
What are the key properties of ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate?
ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate has a molecular weight of 584.96 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 66788838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).