2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

C18H18ClN3O3S2 — CID 35769890

IUPAC2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)c2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H18ClN3O3S2/c1-11-8-12(2)17-15(9-11)26-18(21-17)20-16(23)10-22(3)27(24,25)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3,(H,20,21,23)
InChIKeyLKSFFGYFGFMTHW-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.83
Rot. Bonds5

About 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 35769890) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID35769890
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)c2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H18ClN3O3S2/c1-11-8-12(2)17-15(9-11)26-18(21-17)20-16(23)10-22(3)27(24,25)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3,(H,20,21,23)
InChIKeyLKSFFGYFGFMTHW-UHFFFAOYSA-N
XLogP3.83
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448
4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 5072924
2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 26264447
2-(2,5-dichlorophenyl)sulfanyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7547988
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9174623
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 26034267
2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 139582805
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 3567285
2-[benzenesulfonyl(methyl)amino]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2219880
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 60546354
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methylphenyl)acetamide
CID 30848217

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 35769890) is 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is Cc1cc(C)c2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is LKSFFGYFGFMTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-11-8-12(2)17-15(9-11)26-18(21-17)20-16(23)10-22(3)27(24,25)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3,(H,20,21,23).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 423.95 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 35769890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).