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

C21H17ClN4O3S2 — CID 46382575

IUPAC1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea
SMILESCc1cc(NC(=O)Nc2cccc(Cl)c2)cc2sc(NS(=O)(=O)c3ccccc3)nc12
InChIInChI=1S/C21H17ClN4O3S2/c1-13-10-16(24-20(27)23-15-7-5-6-14(22)11-15)12-18-19(13)25-21(30-18)26-31(28,29)17-8-3-2-4-9-17/h2-12H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyOSCOGBHGTFNXGT-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.70
Rot. Bonds5

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

1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea (PubChem CID 46382575) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea
PubChem CID46382575
Molecular FormulaC21H17ClN4O3S2
Molecular Weight472.98 g/mol
Exact Mass472.04
IUPAC Name1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea
SMILESCc1cc(NC(=O)Nc2cccc(Cl)c2)cc2sc(NS(=O)(=O)c3ccccc3)nc12
InChIInChI=1S/C21H17ClN4O3S2/c1-13-10-16(24-20(27)23-15-7-5-6-14(22)11-15)12-18-19(13)25-21(30-18)26-31(28,29)17-8-3-2-4-9-17/h2-12H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyOSCOGBHGTFNXGT-UHFFFAOYSA-N
XLogP5.70
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
CID 46382570
N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325867
N-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-2-methoxyacetamide
CID 46291267
3-(benzenesulfonamido)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 121041666
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-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382498
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-(3-chlorophenyl)-3-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]urea
CID 2224609
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea (CID 46382575) is 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea is Cc1cc(NC(=O)Nc2cccc(Cl)c2)cc2sc(NS(=O)(=O)c3ccccc3)nc12.
What is the InChIKey of 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea?
The InChIKey is OSCOGBHGTFNXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c1-13-10-16(24-20(27)23-15-7-5-6-14(22)11-15)12-18-19(13)25-21(30-18)26-31(28,29)17-8-3-2-4-9-17/h2-12H,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea?
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea has a molecular weight of 472.98 g/mol, XLogP of 5.70, 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-chlorophenyl)urea is sourced from PubChem (CID 46382575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).