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

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-
CID 174223
2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
Benzenamine, 4-(2-benzothiazolyl)-2-iodo-
CID 384526
FAAH inhibitor 1
CID 1190414
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
2-(4-Amino-phenyl)-benzothiazol-6-ylamine
CID 759407

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).