2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

C21H25N3O3S2 — CID 41046369

IUPAC2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)c2nc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H25N3O3S2/c1-15-12-16(2)20-18(13-15)28-21(22-20)24(11-10-23(3)4)19(25)14-29(26,27)17-8-6-5-7-9-17/h5-9,12-13H,10-11,14H2,1-4H3
InChIKeyIBEHLQFHCTWKSB-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.28
Rot. Bonds7

About 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41046369) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID41046369
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)c2nc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H25N3O3S2/c1-15-12-16(2)20-18(13-15)28-21(22-20)24(11-10-23(3)4)19(25)14-29(26,27)17-8-6-5-7-9-17/h5-9,12-13H,10-11,14H2,1-4H3
InChIKeyIBEHLQFHCTWKSB-UHFFFAOYSA-N
XLogP3.28
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 18577306
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928130
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894383
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41099732
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928333
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927539
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43959066
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928140
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41322981
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7512749
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 8670619
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43959076

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 41046369) is 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is Cc1cc(C)c2nc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccccc3)sc2c1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is IBEHLQFHCTWKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-15-12-16(2)20-18(13-15)28-21(22-20)24(11-10-23(3)4)19(25)14-29(26,27)17-8-6-5-7-9-17/h5-9,12-13H,10-11,14H2,1-4H3.
What are the key properties of 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 431.58 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41046369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).