1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea

C23H22N4O3S2 — CID 46382570

IUPAC1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C)c3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1C
InChIInChI=1S/C23H22N4O3S2/c1-14-9-10-17(11-15(14)2)24-22(28)25-18-12-16(3)21-20(13-18)31-23(26-21)27-32(29,30)19-7-5-4-6-8-19/h4-13H,1-3H3,(H,26,27)(H2,24,25,28)
InChIKeyAFPABRIFWSTKBI-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.67
Rot. Bonds5

About 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea

1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea (PubChem CID 46382570) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
PubChem CID46382570
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C)c3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1C
InChIInChI=1S/C23H22N4O3S2/c1-14-9-10-17(11-15(14)2)24-22(28)25-18-12-16(3)21-20(13-18)31-23(26-21)27-32(29,30)19-7-5-4-6-8-19/h4-13H,1-3H3,(H,26,27)(H2,24,25,28)
InChIKeyAFPABRIFWSTKBI-UHFFFAOYSA-N
XLogP5.67
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea 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

1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea
CID 46382575
N-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-2-methoxyacetamide
CID 46291267
1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382498
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291220
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382510
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291222
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
CID 46394211
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide
CID 20930996
1-(benzenesulfonyl)-3-(3,4-dimethylphenyl)urea;ethane
CID 91616190
3-(benzenesulfonamido)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 121041666

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea (CID 46382570) is 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C)c3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1C.
What is the InChIKey of 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is AFPABRIFWSTKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-14-9-10-17(11-15(14)2)24-22(28)25-18-12-16(3)21-20(13-18)31-23(26-21)27-32(29,30)19-7-5-4-6-8-19/h4-13H,1-3H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea?
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 466.59 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 46382570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).