N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C22H25Cl2N3O4S2 — CID 18583107

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(Cl)cccc3s2)c1.Cl
InChIInChI=1S/C22H24ClN3O4S2.ClH/c1-2-32(28,29)17-6-3-5-16(15-17)21(27)26(10-9-25-11-13-30-14-12-25)22-24-20-18(23)7-4-8-19(20)31-22;/h3-8,15H,2,9-14H2,1H3;1H
InChIKeyYXDMEUOPIVWUFQ-UHFFFAOYSA-N
MW530.50 g/mol
LogP4.14
Rot. Bonds7

About N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 18583107) has the molecular formula C22H25Cl2N3O4S2 and a molecular weight of 530.50 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
PubChem CID18583107
Molecular FormulaC22H25Cl2N3O4S2
Molecular Weight530.50 g/mol
Exact Mass529.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(Cl)cccc3s2)c1.Cl
InChIInChI=1S/C22H24ClN3O4S2.ClH/c1-2-32(28,29)17-6-3-5-16(15-17)21(27)26(10-9-25-11-13-30-14-12-25)22-24-20-18(23)7-4-8-19(20)31-22;/h3-8,15H,2,9-14H2,1H3;1H
InChIKeyYXDMEUOPIVWUFQ-UHFFFAOYSA-N
XLogP4.14
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583109
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583071
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946721
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277985
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583478
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138820
N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071436
N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934761
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-cyano-N-(2-morpholin-4-ylethyl)benzamide
CID 18583090
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138333
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 44934758

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 18583107) is N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(Cl)cccc3s2)c1.Cl.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The InChIKey is YXDMEUOPIVWUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2.ClH/c1-2-32(28,29)17-6-3-5-16(15-17)21(27)26(10-9-25-11-13-30-14-12-25)22-24-20-18(23)7-4-8-19(20)31-22;/h3-8,15H,2,9-14H2,1H3;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 530.50 g/mol, XLogP of 4.14, 7 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)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 18583107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).