1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea

C22H20N4O3S2 — CID 46382480

IUPAC1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4cccc(C)c4)cc3s2)cc1
InChIInChI=1S/C22H20N4O3S2/c1-14-6-9-18(10-7-14)31(28,29)26-22-25-19-11-8-17(13-20(19)30-22)24-21(27)23-16-5-3-4-15(2)12-16/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyPUGANEFDBHPNRK-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.36
Rot. Bonds5

About 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea

1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (PubChem CID 46382480) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
PubChem CID46382480
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4cccc(C)c4)cc3s2)cc1
InChIInChI=1S/C22H20N4O3S2/c1-14-6-9-18(10-7-14)31(28,29)26-22-25-19-11-8-17(13-20(19)30-22)24-21(27)23-16-5-3-4-15(2)12-16/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyPUGANEFDBHPNRK-UHFFFAOYSA-N
XLogP5.36
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea with MolForge

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Related Compounds

1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 20972687
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
CID 46382497
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395384
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
3,5-dimethoxy-N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291148
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
CID 46291162
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
CID 20931027
N-(2-methyl-1,3-benzothiazol-6-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 16803037

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (CID 46382480) is 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4cccc(C)c4)cc3s2)cc1.
What is the InChIKey of 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
The InChIKey is PUGANEFDBHPNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-14-6-9-18(10-7-14)31(28,29)26-22-25-19-11-8-17(13-20(19)30-22)24-21(27)23-16-5-3-4-15(2)12-16/h3-13H,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea has a molecular weight of 452.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 46382480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).