3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide

C16H12ClF3N2O5S — CID 141181138

IUPAC3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2c1cc(C(N)=O)cc2C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O5S/c1-26-12-3-2-9(17)6-13(12)28(24,25)22-7-27-14-10(16(18,19)20)4-8(15(21)23)5-11(14)22/h2-6H,7H2,1H3,(H2,21,23)
InChIKeyCJTJUGOQRJDTGN-UHFFFAOYSA-N
MW436.80 g/mol
LogP3.01
Rot. Bonds4

About 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide

3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide (PubChem CID 141181138) has the molecular formula C16H12ClF3N2O5S and a molecular weight of 436.80 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide
PubChem CID141181138
Molecular FormulaC16H12ClF3N2O5S
Molecular Weight436.80 g/mol
Exact Mass436.01
IUPAC Name3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2c1cc(C(N)=O)cc2C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O5S/c1-26-12-3-2-9(17)6-13(12)28(24,25)22-7-27-14-10(16(18,19)20)4-8(15(21)23)5-11(14)22/h2-6H,7H2,1H3,(H2,21,23)
InChIKeyCJTJUGOQRJDTGN-UHFFFAOYSA-N
XLogP3.01
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24763125
ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate
CID 66789380
[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate
CID 66789585
4-methoxy-1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carboxamide
CID 141166293
methyl 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carboxylate
CID 68695985
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,5-dihydropyrrole
CID 3291316
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 5092989
2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 24762480
6-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1,6-benzoxazocine
CID 141181124
3-(5-chloro-2-methoxyphenyl)sulfonyl-1,3-oxazolidine
CID 110740103

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide (CID 141181138) is 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide is COc1ccc(Cl)cc1S(=O)(=O)N1COc2c1cc(C(N)=O)cc2C(F)(F)F.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide?
The InChIKey is CJTJUGOQRJDTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O5S/c1-26-12-3-2-9(17)6-13(12)28(24,25)22-7-27-14-10(16(18,19)20)4-8(15(21)23)5-11(14)22/h2-6H,7H2,1H3,(H2,21,23).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide?
3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide has a molecular weight of 436.80 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 141181138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).