4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid

C27H23F3N4O6S — CID 56960314

IUPAC4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid
SMILESO=C(Nc1ccc(CCS(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H23F3N4O6S/c28-27(29,30)19-9-7-18(8-10-19)24(35)31-20-11-5-17(6-12-20)14-16-41(39,40)23(26(37)38)13-15-34-25(36)21-3-1-2-4-22(21)32-33-34/h1-12,23H,13-16H2,(H,31,35)(H,37,38)
InChIKeySNIVAXBRJILPQC-UHFFFAOYSA-N
MW588.56 g/mol
LogP3.56
Rot. Bonds10

About 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid

4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid (PubChem CID 56960314) has the molecular formula C27H23F3N4O6S and a molecular weight of 588.56 g/mol. Its IUPAC name is 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid.

Molecular Properties

Compound Name4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid
PubChem CID56960314
Molecular FormulaC27H23F3N4O6S
Molecular Weight588.56 g/mol
Exact Mass588.13
IUPAC Name4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid
SMILESO=C(Nc1ccc(CCS(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H23F3N4O6S/c28-27(29,30)19-9-7-18(8-10-19)24(35)31-20-11-5-17(6-12-20)14-16-41(39,40)23(26(37)38)13-15-34-25(36)21-3-1-2-4-22(21)32-33-34/h1-12,23H,13-16H2,(H,31,35)(H,37,38)
InChIKeySNIVAXBRJILPQC-UHFFFAOYSA-N
XLogP3.56
TPSA148.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56948818
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
2-[(4-{[(3-fluorophenyl)carbonyl]amino}phenyl)sulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)butanoic acid
CID 56959289
2-[4-[(4-Fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960450
2-[4-(3,4-Difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960592
2-[[4-(4-Chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
CID 56960593
2-[4-(3-Fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960595

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid?
The IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid (CID 56960314) is 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid.
What is the SMILES notation for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid?
The canonical SMILES for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid is O=C(Nc1ccc(CCS(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid?
The InChIKey is SNIVAXBRJILPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O6S/c28-27(29,30)19-9-7-18(8-10-19)24(35)31-20-11-5-17(6-12-20)14-16-41(39,40)23(26(37)38)13-15-34-25(36)21-3-1-2-4-22(21)32-33-34/h1-12,23H,13-16H2,(H,31,35)(H,37,38).
What are the key properties of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid?
4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid has a molecular weight of 588.56 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid is sourced from PubChem (CID 56960314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).