4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

C18H20F3N3O3S2 — CID 138999956

IUPAC4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1nc2c(s1)C(N(C)S(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)CCC2
InChIInChI=1S/C18H20F3N3O3S2/c1-11-23-14-4-3-5-15(16(14)28-11)24(2)29(26,27)13-8-6-12(7-9-13)17(25)22-10-18(19,20)21/h6-9,15H,3-5,10H2,1-2H3,(H,22,25)
InChIKeyBRIRSGLFDRPFGA-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.44
Rot. Bonds5

About 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 138999956) has the molecular formula C18H20F3N3O3S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID138999956
Molecular FormulaC18H20F3N3O3S2
Molecular Weight447.50 g/mol
Exact Mass447.09
IUPAC Name4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1nc2c(s1)C(N(C)S(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)CCC2
InChIInChI=1S/C18H20F3N3O3S2/c1-11-23-14-4-3-5-15(16(14)28-11)24(2)29(26,27)13-8-6-12(7-9-13)17(25)22-10-18(19,20)21/h6-9,15H,3-5,10H2,1-2H3,(H,22,25)
InChIKeyBRIRSGLFDRPFGA-UHFFFAOYSA-N
XLogP3.44
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 43063392
4-[[(1R)-1-cyclopropylethyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 8817212
N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide
CID 71931835
N-methyl-1-(3-methylcyclobutyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)methanesulfonamide
CID 154788129
2-ethoxy-N,2-dimethyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]propane-1-sulfonamide
CID 164636710
N-methyl-2-(methylamino)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide;dihydrochloride
CID 119886861
4-[[2-(diethylamino)-2-oxoethyl]-methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 9301663
3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
CID 97048773
2-[[4-(dimethylsulfamoyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 17426970
4-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 167832527
4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 9452221
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 138999956) is 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is Cc1nc2c(s1)C(N(C)S(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)CCC2.
What is the InChIKey of 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is BRIRSGLFDRPFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S2/c1-11-23-14-4-3-5-15(16(14)28-11)24(2)29(26,27)13-8-6-12(7-9-13)17(25)22-10-18(19,20)21/h6-9,15H,3-5,10H2,1-2H3,(H,22,25).
What are the key properties of 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 447.50 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 138999956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).