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

C24H21FN4O5S — CID 56949316

IUPAC(2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(F)cc2)cc1)[C@H](CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C24H21FN4O5S/c1-35(33,34)29(19-12-8-17(9-13-19)16-6-10-18(25)11-7-16)22(24(31)32)14-15-28-23(30)20-4-2-3-5-21(20)26-27-28/h2-13,22H,14-15H2,1H3,(H,31,32)/t22-/m1/s1
InChIKeyTWVHTTLFDXXZAI-JOCHJYFZSA-N
MW496.52 g/mol
LogP2.91
Rot. Bonds8

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

(2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56949316) has the molecular formula C24H21FN4O5S and a molecular weight of 496.52 g/mol. Its IUPAC name is (2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56949316
Molecular FormulaC24H21FN4O5S
Molecular Weight496.52 g/mol
Exact Mass496.12
IUPAC Name(2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(F)cc2)cc1)[C@H](CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C24H21FN4O5S/c1-35(33,34)29(19-12-8-17(9-13-19)16-6-10-18(25)11-7-16)22(24(31)32)14-15-28-23(30)20-4-2-3-5-21(20)26-27-28/h2-13,22H,14-15H2,1H3,(H,31,32)/t22-/m1/s1
InChIKeyTWVHTTLFDXXZAI-JOCHJYFZSA-N
XLogP2.91
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.91
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-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56949316) is (2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is CS(=O)(=O)N(c1ccc(-c2ccc(F)cc2)cc1)[C@H](CCn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is TWVHTTLFDXXZAI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21FN4O5S/c1-35(33,34)29(19-12-8-17(9-13-19)16-6-10-18(25)11-7-16)22(24(31)32)14-15-28-23(30)20-4-2-3-5-21(20)26-27-28/h2-13,22H,14-15H2,1H3,(H,31,32)/t22-/m1/s1.
What are the key properties of (2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 496.52 g/mol, XLogP of 2.91, 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-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56949316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).