3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C17H20N2O3S2 — CID 43981130

IUPAC3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1
InChIInChI=1S/C17H20N2O3S2/c1-3-24(21,22)13-6-4-5-12(10-13)16(20)19-17-18-14-8-7-11(2)9-15(14)23-17/h4-6,10-11H,3,7-9H2,1-2H3,(H,18,19,20)
InChIKeyZJWAWGUONLMAAX-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.31
Rot. Bonds4

About 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43981130) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID43981130
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1
InChIInChI=1S/C17H20N2O3S2/c1-3-24(21,22)13-6-4-5-12(10-13)16(20)19-17-18-14-8-7-11(2)9-15(14)23-17/h4-6,10-11H,3,7-9H2,1-2H3,(H,18,19,20)
InChIKeyZJWAWGUONLMAAX-UHFFFAOYSA-N
XLogP3.31
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methyl(propan-2-yl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 46564547
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
3-butoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 17011098
4-(diethylamino)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 6936066
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4690337
3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7189633
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7951684
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-ethylbenzamide
CID 123155195
3-(cyclopropylsulfamoyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 33039939

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 43981130) is 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is CCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1.
What is the InChIKey of 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is ZJWAWGUONLMAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-3-24(21,22)13-6-4-5-12(10-13)16(20)19-17-18-14-8-7-11(2)9-15(14)23-17/h4-6,10-11H,3,7-9H2,1-2H3,(H,18,19,20).
What are the key properties of 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 364.49 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43981130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).