4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid

C24H20Cl2N4O5S — CID 56949181

IUPAC4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(Cl)cc2)cc1)C(CCn1nnc2cc(Cl)ccc2c1=O)C(=O)O
InChIInChI=1S/C24H20Cl2N4O5S/c1-36(34,35)30(19-9-4-16(5-10-19)15-2-6-17(25)7-3-15)22(24(32)33)12-13-29-23(31)20-11-8-18(26)14-21(20)27-28-29/h2-11,14,22H,12-13H2,1H3,(H,32,33)
InChIKeyWIGNVDLZZAMWRL-UHFFFAOYSA-N
MW547.42 g/mol
LogP4.07
Rot. Bonds8

About 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid

4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid (PubChem CID 56949181) has the molecular formula C24H20Cl2N4O5S and a molecular weight of 547.42 g/mol. Its IUPAC name is 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid.

Molecular Properties

Compound Name4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid
PubChem CID56949181
Molecular FormulaC24H20Cl2N4O5S
Molecular Weight547.42 g/mol
Exact Mass546.05
IUPAC Name4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(Cl)cc2)cc1)C(CCn1nnc2cc(Cl)ccc2c1=O)C(=O)O
InChIInChI=1S/C24H20Cl2N4O5S/c1-36(34,35)30(19-9-4-16(5-10-19)15-2-6-17(25)7-3-15)22(24(32)33)12-13-29-23(31)20-11-8-18(26)14-21(20)27-28-29/h2-11,14,22H,12-13H2,1H3,(H,32,33)
InChIKeyWIGNVDLZZAMWRL-UHFFFAOYSA-N
XLogP4.07
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid?
The IUPAC name of 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid (CID 56949181) is 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid.
What is the SMILES notation for 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid?
The canonical SMILES for 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid is CS(=O)(=O)N(c1ccc(-c2ccc(Cl)cc2)cc1)C(CCn1nnc2cc(Cl)ccc2c1=O)C(=O)O.
What is the InChIKey of 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid?
The InChIKey is WIGNVDLZZAMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O5S/c1-36(34,35)30(19-9-4-16(5-10-19)15-2-6-17(25)7-3-15)22(24(32)33)12-13-29-23(31)20-11-8-18(26)14-21(20)27-28-29/h2-11,14,22H,12-13H2,1H3,(H,32,33).
What are the key properties of 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid?
4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid has a molecular weight of 547.42 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid is sourced from PubChem (CID 56949181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).