3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid

C15H10BrClF3NO5S — CID 55995395

IUPAC3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10BrClF3NO5S/c1-26-13-11(16)5-9(17)6-12(13)27(24,25)21-10-3-7(14(22)23)2-8(4-10)15(18,19)20/h2-6,21H,1H3,(H,22,23)
InChIKeyGBQZTOZEYDOUBZ-UHFFFAOYSA-N
MW488.67 g/mol
LogP4.63
Rot. Bonds5

About 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid

3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid (PubChem CID 55995395) has the molecular formula C15H10BrClF3NO5S and a molecular weight of 488.67 g/mol. Its IUPAC name is 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
PubChem CID55995395
Molecular FormulaC15H10BrClF3NO5S
Molecular Weight488.67 g/mol
Exact Mass486.91
IUPAC Name3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10BrClF3NO5S/c1-26-13-11(16)5-9(17)6-12(13)27(24,25)21-10-3-7(14(22)23)2-8(4-10)15(18,19)20/h2-6,21H,1H3,(H,22,23)
InChIKeyGBQZTOZEYDOUBZ-UHFFFAOYSA-N
XLogP4.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
CID 56798482
methyl 2-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 43423225
N-[3,5-bis(trifluoromethyl)phenyl]-3,5-dichlorobenzenesulfonamide
CID 25022575
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552
3-bromo-5-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methoxybenzenesulfonamide
CID 60534190
3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide
CID 31777718
3-(ethylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114805782
3-bromo-5-chloro-N-(1-hydroxypropan-2-yl)-2-methoxybenzenesulfonamide
CID 43502221
3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62944139
3-bromo-5-chloro-2-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 55544609
3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 112812715
3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid
CID 82839718

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid (CID 55995395) is 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid is COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is GBQZTOZEYDOUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF3NO5S/c1-26-13-11(16)5-9(17)6-12(13)27(24,25)21-10-3-7(14(22)23)2-8(4-10)15(18,19)20/h2-6,21H,1H3,(H,22,23).
What are the key properties of 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 488.67 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 55995395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).