2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid

C25H20ClF3N4O5S — CID 56949182

IUPAC2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(Cl)cc2)cc1)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)C(=O)O
InChIInChI=1S/C25H20ClF3N4O5S/c1-39(37,38)33(19-9-4-16(5-10-19)15-2-7-18(26)8-3-15)22(24(35)36)12-13-32-23(34)20-11-6-17(25(27,28)29)14-21(20)30-31-32/h2-11,14,22H,12-13H2,1H3,(H,35,36)
InChIKeyZHKWXOHEBDNZHN-UHFFFAOYSA-N
MW580.97 g/mol
LogP4.44
Rot. Bonds8

About 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid

2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid (PubChem CID 56949182) has the molecular formula C25H20ClF3N4O5S and a molecular weight of 580.97 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
PubChem CID56949182
Molecular FormulaC25H20ClF3N4O5S
Molecular Weight580.97 g/mol
Exact Mass580.08
IUPAC Name2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(Cl)cc2)cc1)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)C(=O)O
InChIInChI=1S/C25H20ClF3N4O5S/c1-39(37,38)33(19-9-4-16(5-10-19)15-2-7-18(26)8-3-15)22(24(35)36)12-13-32-23(34)20-11-6-17(25(27,28)29)14-21(20)30-31-32/h2-11,14,22H,12-13H2,1H3,(H,35,36)
InChIKeyZHKWXOHEBDNZHN-UHFFFAOYSA-N
XLogP4.44
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid (CID 56949182) is 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid is CS(=O)(=O)N(c1ccc(-c2ccc(Cl)cc2)cc1)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
The InChIKey is ZHKWXOHEBDNZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O5S/c1-39(37,38)33(19-9-4-16(5-10-19)15-2-7-18(26)8-3-15)22(24(35)36)12-13-32-23(34)20-11-6-17(25(27,28)29)14-21(20)30-31-32/h2-11,14,22H,12-13H2,1H3,(H,35,36).
What are the key properties of 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid has a molecular weight of 580.97 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid is sourced from PubChem (CID 56949182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).