N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride

C24H30Cl2N4O4S2 — CID 44926227

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C24H29ClN4O4S2.ClH/c1-3-27(4-2)12-13-29(24-26-22-20(25)6-5-7-21(22)34-24)23(30)18-8-10-19(11-9-18)35(31,32)28-14-16-33-17-15-28;/h5-11H,3-4,12-17H2,1-2H3;1H
InChIKeyZVAQANRGCIJSMZ-UHFFFAOYSA-N
MW573.57 g/mol
LogP4.38
Rot. Bonds9

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (PubChem CID 44926227) has the molecular formula C24H30Cl2N4O4S2 and a molecular weight of 573.57 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
PubChem CID44926227
Molecular FormulaC24H30Cl2N4O4S2
Molecular Weight573.57 g/mol
Exact Mass572.11
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C24H29ClN4O4S2.ClH/c1-3-27(4-2)12-13-29(24-26-22-20(25)6-5-7-21(22)34-24)23(30)18-8-10-19(11-9-18)35(31,32)28-14-16-33-17-15-28;/h5-11H,3-4,12-17H2,1-2H3;1H
InChIKeyZVAQANRGCIJSMZ-UHFFFAOYSA-N
XLogP4.38
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959637
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44946915
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934696
N-(4-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583109
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
N-(4-chloro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16803722
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43962907
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
CID 53352792
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43963117
4-[butyl(methyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926296

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (CID 44926227) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2c(Cl)cccc2s1.Cl.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The InChIKey is ZVAQANRGCIJSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4S2.ClH/c1-3-27(4-2)12-13-29(24-26-22-20(25)6-5-7-21(22)34-24)23(30)18-8-10-19(11-9-18)35(31,32)28-14-16-33-17-15-28;/h5-11H,3-4,12-17H2,1-2H3;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride has a molecular weight of 573.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44926227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).