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

C25H24N4O6S — CID 56947575

IUPAC(2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCOc1cccc(-c2ccc(N([C@H](CCn3nnc4ccccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H24N4O6S/c1-35-20-7-5-6-18(16-20)17-10-12-19(13-11-17)29(36(2,33)34)23(25(31)32)14-15-28-24(30)21-8-3-4-9-22(21)26-27-28/h3-13,16,23H,14-15H2,1-2H3,(H,31,32)/t23-/m1/s1
InChIKeyAYSZQEOHHMYYHE-HSZRJFAPSA-N
MW508.56 g/mol
LogP2.78
Rot. Bonds9

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

(2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56947575) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is (2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56947575
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC Name(2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCOc1cccc(-c2ccc(N([C@H](CCn3nnc4ccccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H24N4O6S/c1-35-20-7-5-6-18(16-20)17-10-12-19(13-11-17)29(36(2,33)34)23(25(31)32)14-15-28-24(30)21-8-3-4-9-22(21)26-27-28/h3-13,16,23H,14-15H2,1-2H3,(H,31,32)/t23-/m1/s1
InChIKeyAYSZQEOHHMYYHE-HSZRJFAPSA-N
XLogP2.78
TPSA131.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947721
4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid
CID 56949181
(2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid
CID 56947849
(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009770
4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 56948937
2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 70025453
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2546526
2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826318
2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid
CID 66826565
(2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67183047
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
CID 32546821
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67184339

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56947575) is (2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is COc1cccc(-c2ccc(N([C@H](CCn3nnc4ccccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)c1.
What is the InChIKey of (2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is AYSZQEOHHMYYHE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-35-20-7-5-6-18(16-20)17-10-12-19(13-11-17)29(36(2,33)34)23(25(31)32)14-15-28-24(30)21-8-3-4-9-22(21)26-27-28/h3-13,16,23H,14-15H2,1-2H3,(H,31,32)/t23-/m1/s1.
What are the key properties of (2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 508.56 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56947575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).