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

C24H20F2N4O5S — CID 56948818

IUPAC2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(F)c(F)c2)cc1)C(CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C24H20F2N4O5S/c1-36(34,35)30(17-9-6-15(7-10-17)16-8-11-19(25)20(26)14-16)22(24(32)33)12-13-29-23(31)18-4-2-3-5-21(18)27-28-29/h2-11,14,22H,12-13H2,1H3,(H,32,33)
InChIKeyBSURSSXBTLDVFU-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.05
Rot. Bonds8

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

2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56948818) has the molecular formula C24H20F2N4O5S and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56948818
Molecular FormulaC24H20F2N4O5S
Molecular Weight514.51 g/mol
Exact Mass514.11
IUPAC Name2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(F)c(F)c2)cc1)C(CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C24H20F2N4O5S/c1-36(34,35)30(17-9-6-15(7-10-17)16-8-11-19(25)20(26)14-16)22(24(32)33)12-13-29-23(31)18-4-2-3-5-21(18)27-28-29/h2-11,14,22H,12-13H2,1H3,(H,32,33)
InChIKeyBSURSSXBTLDVFU-UHFFFAOYSA-N
XLogP3.05
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947440
(2R)-2-[4-(3-fluoro-4-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947441
(2S)-2-[4-(3-fluoro-4-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947719
(2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947847
(2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947967
2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
CID 56949182
2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56949314
2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56949315
(2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56949316
4-(4-Oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid
CID 56960314
2-[4-(3,4-Difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960592
2-[[4-(3-Fluoro-4-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960869

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56948818) is 2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is CS(=O)(=O)N(c1ccc(-c2ccc(F)c(F)c2)cc1)C(CCn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is BSURSSXBTLDVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O5S/c1-36(34,35)30(17-9-6-15(7-10-17)16-8-11-19(25)20(26)14-16)22(24(32)33)12-13-29-23(31)18-4-2-3-5-21(18)27-28-29/h2-11,14,22H,12-13H2,1H3,(H,32,33).
What are the key properties of 2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 514.51 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56948818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).