2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C26H24N4O6S — CID 66825338

IUPAC2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)C(CCn3nnc4c(C)cccc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N4O6S/c1-16-6-8-18(9-7-16)24(31)27-19-10-12-20(13-11-19)37(35,36)22(26(33)34)14-15-30-25(32)21-5-3-4-17(2)23(21)28-29-30/h3-13,22H,14-15H2,1-2H3,(H,27,31)(H,33,34)
InChIKeyKSMWYQZHVVPNMI-UHFFFAOYSA-N
MW520.57 g/mol
LogP2.98
Rot. Bonds8

About 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825338) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825338
Molecular FormulaC26H24N4O6S
Molecular Weight520.57 g/mol
Exact Mass520.14
IUPAC Name2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)C(CCn3nnc4c(C)cccc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N4O6S/c1-16-6-8-18(9-7-16)24(31)27-19-10-12-20(13-11-19)37(35,36)22(26(33)34)14-15-30-25(32)21-5-3-4-17(2)23(21)28-29-30/h3-13,22H,14-15H2,1-2H3,(H,27,31)(H,33,34)
InChIKeyKSMWYQZHVVPNMI-UHFFFAOYSA-N
XLogP2.98
TPSA148.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56959578
2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960732
N-(4-methylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148675
4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid
CID 56960448
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55857690
(2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56651316
(2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653384
N-phenyl-4-propan-2-ylsulfonylbenzamide
CID 41148668
6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
CID 23181830
N-[4-(difluoromethylsulfonyl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 17404809
(2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56651317
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825338) is 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)C(CCn3nnc4c(C)cccc4c3=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is KSMWYQZHVVPNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S/c1-16-6-8-18(9-7-16)24(31)27-19-10-12-20(13-11-19)37(35,36)22(26(33)34)14-15-30-25(32)21-5-3-4-17(2)23(21)28-29-30/h3-13,22H,14-15H2,1-2H3,(H,27,31)(H,33,34).
What are the key properties of 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 520.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylbenzoyl)amino]phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).