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

C25H22FN5O6S — CID 56949314

IUPAC2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(C(=O)Nc2ccc(F)cc2)cc1)C(CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C25H22FN5O6S/c1-38(36,37)31(19-12-6-16(7-13-19)23(32)27-18-10-8-17(26)9-11-18)22(25(34)35)14-15-30-24(33)20-4-2-3-5-21(20)28-29-30/h2-13,22H,14-15H2,1H3,(H,27,32)(H,34,35)
InChIKeyGFELLFJMBDOMBE-UHFFFAOYSA-N
MW539.55 g/mol
LogP2.49
Rot. Bonds9

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

2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56949314) has the molecular formula C25H22FN5O6S and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56949314
Molecular FormulaC25H22FN5O6S
Molecular Weight539.55 g/mol
Exact Mass539.13
IUPAC Name2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(C(=O)Nc2ccc(F)cc2)cc1)C(CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C25H22FN5O6S/c1-38(36,37)31(19-12-6-16(7-13-19)23(32)27-18-10-8-17(26)9-11-18)22(25(34)35)14-15-30-24(33)20-4-2-3-5-21(20)28-29-30/h2-13,22H,14-15H2,1H3,(H,27,32)(H,34,35)
InChIKeyGFELLFJMBDOMBE-UHFFFAOYSA-N
XLogP2.49
TPSA151.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56949314) is 2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is CS(=O)(=O)N(c1ccc(C(=O)Nc2ccc(F)cc2)cc1)C(CCn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is GFELLFJMBDOMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O6S/c1-38(36,37)31(19-12-6-16(7-13-19)23(32)27-18-10-8-17(26)9-11-18)22(25(34)35)14-15-30-24(33)20-4-2-3-5-21(20)28-29-30/h2-13,22H,14-15H2,1H3,(H,27,32)(H,34,35).
What are the key properties of 2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 539.55 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56949314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).