4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

C21H18N2O2S2 — CID 1239093

IUPAC4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C21H18N2O2S2/c1-14-3-10-18(11-4-14)27(24,25)23-17-8-6-16(7-9-17)21-22-19-12-5-15(2)13-20(19)26-21/h3-13,23H,1-2H3
InChIKeyWEYDOFUEQCRNJY-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.38
Rot. Bonds4

About 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 1239093) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
PubChem CID1239093
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C21H18N2O2S2/c1-14-3-10-18(11-4-14)27(24,25)23-17-8-6-16(7-9-17)21-22-19-12-5-15(2)13-20(19)26-21/h3-13,23H,1-2H3
InChIKeyWEYDOFUEQCRNJY-UHFFFAOYSA-N
XLogP5.38
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide 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 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (CID 1239093) is 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is WEYDOFUEQCRNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-14-3-10-18(11-4-14)27(24,25)23-17-8-6-16(7-9-17)21-22-19-12-5-15(2)13-20(19)26-21/h3-13,23H,1-2H3.
What are the key properties of 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide has a molecular weight of 394.52 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 1239093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).