2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C26H22F3N5O6S — CID 56949315

IUPAC2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C26H22F3N5O6S/c1-41(39,40)34(22(25(37)38)14-15-33-24(36)20-4-2-3-5-21(20)31-32-33)19-12-6-16(7-13-19)23(35)30-18-10-8-17(9-11-18)26(27,28)29/h2-13,22H,14-15H2,1H3,(H,30,35)(H,37,38)
InChIKeyJFFYMXNYTAZBPQ-UHFFFAOYSA-N
MW589.55 g/mol
LogP3.37
Rot. Bonds9

About 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56949315) has the molecular formula C26H22F3N5O6S and a molecular weight of 589.55 g/mol. Its IUPAC name is 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56949315
Molecular FormulaC26H22F3N5O6S
Molecular Weight589.55 g/mol
Exact Mass589.12
IUPAC Name2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCS(=O)(=O)N(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C26H22F3N5O6S/c1-41(39,40)34(22(25(37)38)14-15-33-24(36)20-4-2-3-5-21(20)31-32-33)19-12-6-16(7-13-19)23(35)30-18-10-8-17(9-11-18)26(27,28)29/h2-13,22H,14-15H2,1H3,(H,30,35)(H,37,38)
InChIKeyJFFYMXNYTAZBPQ-UHFFFAOYSA-N
XLogP3.37
TPSA151.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56949315) is 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is CS(=O)(=O)N(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(CCn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is JFFYMXNYTAZBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O6S/c1-41(39,40)34(22(25(37)38)14-15-33-24(36)20-4-2-3-5-21(20)31-32-33)19-12-6-16(7-13-19)23(35)30-18-10-8-17(9-11-18)26(27,28)29/h2-13,22H,14-15H2,1H3,(H,30,35)(H,37,38).
What are the key properties of 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 589.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56949315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).