2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid

C19H22N2O4S2 — CID 3544033

IUPAC2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C19H22N2O4S2/c1-14-8-10-16(11-9-14)27(24,25)21-18(15-6-4-3-5-7-15)20-17(19(22)23)12-13-26-2/h3-11,17H,12-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAJDPULPKBKOLIJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.93
Rot. Bonds8

About 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid

2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid (PubChem CID 3544033) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
PubChem CID3544033
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C19H22N2O4S2/c1-14-8-10-16(11-9-14)27(24,25)21-18(15-6-4-3-5-7-15)20-17(19(22)23)12-13-26-2/h3-11,17H,12-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAJDPULPKBKOLIJ-UHFFFAOYSA-N
XLogP2.93
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid (CID 3544033) is 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid is CSCCC(/N=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AJDPULPKBKOLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-14-8-10-16(11-9-14)27(24,25)21-18(15-6-4-3-5-7-15)20-17(19(22)23)12-13-26-2/h3-11,17H,12-13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid?
2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 406.53 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3544033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).