N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide

C24H31N3O4S2 — CID 41321409

IUPACN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(OC)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C24H31N3O4S2/c1-6-26(7-2)12-13-27(24-25-21-14-17(3)18(4)15-22(21)32-24)23(28)16-33(29,30)20-10-8-19(31-5)9-11-20/h8-11,14-15H,6-7,12-13,16H2,1-5H3
InChIKeyCCVAJSCMDBAFMQ-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.07
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide (PubChem CID 41321409) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
PubChem CID41321409
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(OC)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C24H31N3O4S2/c1-6-26(7-2)12-13-27(24-25-21-14-17(3)18(4)15-22(21)32-24)23(28)16-33(29,30)20-10-8-19(31-5)9-11-20/h8-11,14-15H,6-7,12-13,16H2,1-5H3
InChIKeyCCVAJSCMDBAFMQ-UHFFFAOYSA-N
XLogP4.07
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321105
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44927979
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928013
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 43962971
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272939
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323547
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928209
2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928522
N-[2-(diethylamino)ethyl]-4-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927961
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 16808536
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride
CID 44928862
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323493

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide (CID 41321409) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide is CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(OC)cc1)c1nc2cc(C)c(C)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide?
The InChIKey is CCVAJSCMDBAFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-6-26(7-2)12-13-27(24-25-21-14-17(3)18(4)15-22(21)32-24)23(28)16-33(29,30)20-10-8-19(31-5)9-11-20/h8-11,14-15H,6-7,12-13,16H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide?
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide has a molecular weight of 489.66 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide is sourced from PubChem (CID 41321409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).