N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

C23H28Cl2N4O3S2 — CID 44929889

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C23H27ClN4O3S2.ClH/c1-26(2)12-5-15-28(23-25-20-11-8-18(24)16-21(20)32-23)22(29)17-6-9-19(10-7-17)33(30,31)27-13-3-4-14-27;/h6-11,16H,3-5,12-15H2,1-2H3;1H
InChIKeyODCGJSJKKZYXJX-UHFFFAOYSA-N
MW543.54 g/mol
LogP4.75
Rot. Bonds8

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 44929889) has the molecular formula C23H28Cl2N4O3S2 and a molecular weight of 543.54 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
PubChem CID44929889
Molecular FormulaC23H28Cl2N4O3S2
Molecular Weight543.54 g/mol
Exact Mass542.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C23H27ClN4O3S2.ClH/c1-26(2)12-5-15-28(23-25-20-11-8-18(24)16-21(20)32-23)22(29)17-6-9-19(10-7-17)33(30,31)27-13-3-4-14-27;/h6-11,16H,3-5,12-15H2,1-2H3;1H
InChIKeyODCGJSJKKZYXJX-UHFFFAOYSA-N
XLogP4.75
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 24892065
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 24892606
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44894345
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
CID 53352880
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923281
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44932419
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44930775
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958608
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 24892085
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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (CID 44929889) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(Cl)cc2s1.Cl.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The InChIKey is ODCGJSJKKZYXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S2.ClH/c1-26(2)12-5-15-28(23-25-20-11-8-18(24)16-21(20)32-23)22(29)17-6-9-19(10-7-17)33(30,31)27-13-3-4-14-27;/h6-11,16H,3-5,12-15H2,1-2H3;1H.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 543.54 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44929889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).