(2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H20ClF3N4O5S — CID 56947967

IUPAC(2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1)[C@H](CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C25H20ClF3N4O5S/c1-39(37,38)33(17-9-6-15(7-10-17)16-8-11-20(26)19(14-16)25(27,28)29)22(24(35)36)12-13-32-23(34)18-4-2-3-5-21(18)30-31-32/h2-11,14,22H,12-13H2,1H3,(H,35,36)/t22-/m1/s1
InChIKeyHYWMTRXKRBUQPJ-JOCHJYFZSA-N
MW580.97 g/mol
LogP4.44
Rot. Bonds8

About (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56947967) has the molecular formula C25H20ClF3N4O5S and a molecular weight of 580.97 g/mol. Its IUPAC name is (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56947967
Molecular FormulaC25H20ClF3N4O5S
Molecular Weight580.97 g/mol
Exact Mass580.08
IUPAC Name(2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1)[C@H](CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C25H20ClF3N4O5S/c1-39(37,38)33(17-9-6-15(7-10-17)16-8-11-20(26)19(14-16)25(27,28)29)22(24(35)36)12-13-32-23(34)18-4-2-3-5-21(18)30-31-32/h2-11,14,22H,12-13H2,1H3,(H,35,36)/t22-/m1/s1
InChIKeyHYWMTRXKRBUQPJ-JOCHJYFZSA-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 (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56947967) is (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is CS(=O)(=O)N(c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1)[C@H](CCn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is HYWMTRXKRBUQPJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20ClF3N4O5S/c1-39(37,38)33(17-9-6-15(7-10-17)16-8-11-20(26)19(14-16)25(27,28)29)22(24(35)36)12-13-32-23(34)18-4-2-3-5-21(18)30-31-32/h2-11,14,22H,12-13H2,1H3,(H,35,36)/t22-/m1/s1.
What are the key properties of (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-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 (2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56947967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).