2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide

C22H18ClN3O3S2 — CID 2102299

IUPAC2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide
SMILESCc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)cc2s1
InChIInChI=1S/C22H18ClN3O3S2/c1-14-24-20-11-8-15(12-21(20)30-14)25-22(27)18-13-17(9-10-19(18)23)31(28,29)26(2)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,25,27)
InChIKeyWCXHFSIMJBENOZ-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.34
Rot. Bonds5

About 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide

2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 2102299) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide
PubChem CID2102299
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC Name2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide
SMILESCc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)cc2s1
InChIInChI=1S/C22H18ClN3O3S2/c1-14-24-20-11-8-15(12-21(20)30-14)25-22(27)18-13-17(9-10-19(18)23)31(28,29)26(2)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,25,27)
InChIKeyWCXHFSIMJBENOZ-UHFFFAOYSA-N
XLogP5.34
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide?
The IUPAC name of 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide (CID 2102299) is 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide?
The canonical SMILES for 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide is Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)cc2s1.
What is the InChIKey of 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide?
The InChIKey is WCXHFSIMJBENOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-14-24-20-11-8-15(12-21(20)30-14)25-22(27)18-13-17(9-10-19(18)23)31(28,29)26(2)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,25,27).
What are the key properties of 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide?
2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 471.99 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2102299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).