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

C21H17ClN4O3S2 — CID 46382550

IUPAC1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1Cl
InChIInChI=1S/C21H17ClN4O3S2/c1-13-7-8-14(11-17(13)22)23-20(27)24-15-9-10-18-19(12-15)30-21(25-18)26-31(28,29)16-5-3-2-4-6-16/h2-12H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyOEXIILANRASJQX-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.70
Rot. Bonds5

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

1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea (PubChem CID 46382550) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
PubChem CID46382550
Molecular FormulaC21H17ClN4O3S2
Molecular Weight472.98 g/mol
Exact Mass472.04
IUPAC Name1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1Cl
InChIInChI=1S/C21H17ClN4O3S2/c1-13-7-8-14(11-17(13)22)23-20(27)24-15-9-10-18-19(12-15)30-21(25-18)26-31(28,29)16-5-3-2-4-6-16/h2-12H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyOEXIILANRASJQX-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)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395553
2-(benzenesulfonamido)-N-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16944431
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
CID 46382570
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
1-(2-chlorophenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
CID 46382418
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea
CID 46382575
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
CID 46394211
1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 20972687
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
CID 20931027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea (CID 46382550) is 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1Cl.
What is the InChIKey of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is OEXIILANRASJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c1-13-7-8-14(11-17(13)22)23-20(27)24-15-9-10-18-19(12-15)30-21(25-18)26-31(28,29)16-5-3-2-4-6-16/h2-12H,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea?
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)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)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 46382550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).