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

C26H26N4O7S — CID 56947721

IUPAC(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCOc1ccc(-c2ccc(N([C@H](CCn3nnc4ccccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C26H26N4O7S/c1-36-23-13-10-18(16-24(23)37-2)17-8-11-19(12-9-17)30(38(3,34)35)22(26(32)33)14-15-29-25(31)20-6-4-5-7-21(20)27-28-29/h4-13,16,22H,14-15H2,1-3H3,(H,32,33)/t22-/m1/s1
InChIKeyYDHPAUDFFKHYSA-JOCHJYFZSA-N
MW538.58 g/mol
LogP2.79
Rot. Bonds10

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

(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56947721) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is (2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56947721
Molecular FormulaC26H26N4O7S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCOc1ccc(-c2ccc(N([C@H](CCn3nnc4ccccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C26H26N4O7S/c1-36-23-13-10-18(16-24(23)37-2)17-8-11-19(12-9-17)30(38(3,34)35)22(26(32)33)14-15-29-25(31)20-6-4-5-7-21(20)27-28-29/h4-13,16,22H,14-15H2,1-3H3,(H,32,33)/t22-/m1/s1
InChIKeyYDHPAUDFFKHYSA-JOCHJYFZSA-N
XLogP2.79
TPSA140.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56947721) is (2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is COc1ccc(-c2ccc(N([C@H](CCn3nnc4ccccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of (2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is YDHPAUDFFKHYSA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N4O7S/c1-36-23-13-10-18(16-24(23)37-2)17-8-11-19(12-9-17)30(38(3,34)35)22(26(32)33)14-15-29-25(31)20-6-4-5-7-21(20)27-28-29/h4-13,16,22H,14-15H2,1-3H3,(H,32,33)/t22-/m1/s1.
What are the key properties of (2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 538.58 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56947721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).