N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide

C23H29N3O5S2 — CID 41321170

IUPACN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(OC)cc3)nc12
InChIInChI=1S/C23H29N3O5S2/c1-5-31-19-8-6-9-20-22(19)24-23(32-20)26(15-7-14-25(2)3)21(27)16-33(28,29)18-12-10-17(30-4)11-13-18/h6,8-13H,5,7,14-16H2,1-4H3
InChIKeyJCIQLCQFQRSNBC-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.46
Rot. Bonds11

About N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide (PubChem CID 41321170) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
PubChem CID41321170
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(OC)cc3)nc12
InChIInChI=1S/C23H29N3O5S2/c1-5-31-19-8-6-9-20-22(19)24-23(32-20)26(15-7-14-25(2)3)21(27)16-33(28,29)18-12-10-17(30-4)11-13-18/h6,8-13H,5,7,14-16H2,1-4H3
InChIKeyJCIQLCQFQRSNBC-UHFFFAOYSA-N
XLogP3.46
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 41045834
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577283
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 43960722
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085713
N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 41272949
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44930329
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272967
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18564010
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928231
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44931880
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44932040

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide (CID 41321170) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide is CCOc1cccc2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(OC)cc3)nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide?
The InChIKey is JCIQLCQFQRSNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-5-31-19-8-6-9-20-22(19)24-23(32-20)26(15-7-14-25(2)3)21(27)16-33(28,29)18-12-10-17(30-4)11-13-18/h6,8-13H,5,7,14-16H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide?
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide has a molecular weight of 491.64 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide is sourced from PubChem (CID 41321170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).