N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

C23H27ClN4O5S2 — CID 44924039

IUPACN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C23H26N4O5S2.ClH/c1-25(2)11-12-27(23-24-18-13-19-20(32-15-31-19)14-21(18)33-23)22(28)16-5-7-17(8-6-16)34(29,30)26-9-3-4-10-26;/h5-8,13-14H,3-4,9-12,15H2,1-2H3;1H
InChIKeyJGMZFSLNPOODRE-UHFFFAOYSA-N
MW539.08 g/mol
LogP3.44
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 44924039) has the molecular formula C23H27ClN4O5S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
PubChem CID44924039
Molecular FormulaC23H27ClN4O5S2
Molecular Weight539.08 g/mol
Exact Mass538.11
IUPAC NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C23H26N4O5S2.ClH/c1-25(2)11-12-27(23-24-18-13-19-20(32-15-31-19)14-21(18)33-23)22(28)16-5-7-17(8-6-16)34(29,30)26-9-3-4-10-26;/h5-8,13-14H,3-4,9-12,15H2,1-2H3;1H
InChIKeyJGMZFSLNPOODRE-UHFFFAOYSA-N
XLogP3.44
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 24892085
4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958872
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43963983
4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
CID 53352963
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-morpholin-4-ylsulfonylbenzamide chloride
CID 53352895
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924104
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958880
4-(azepan-1-ylsulfonyl)-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide;hydrochloride
CID 44926455
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41343992
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44923337
4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924022
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (CID 44924039) is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The InChIKey is JGMZFSLNPOODRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2.ClH/c1-25(2)11-12-27(23-24-18-13-19-20(32-15-31-19)14-21(18)33-23)22(28)16-5-7-17(8-6-16)34(29,30)26-9-3-4-10-26;/h5-8,13-14H,3-4,9-12,15H2,1-2H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 539.08 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44924039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).