N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

C24H29Cl2N3O6S2 — CID 44932383

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)CC(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl
InChIInChI=1S/C24H28ClN3O6S2.ClH/c1-32-17-4-6-18(7-5-17)36(30,31)16-21(29)28(11-3-10-27-12-14-34-15-13-27)24-26-22-20(33-2)9-8-19(25)23(22)35-24;/h4-9H,3,10-16H2,1-2H3;1H
InChIKeyMUJUJFFADRMVOY-UHFFFAOYSA-N
MW590.55 g/mol
LogP3.92
Rot. Bonds10

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (PubChem CID 44932383) has the molecular formula C24H29Cl2N3O6S2 and a molecular weight of 590.55 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
PubChem CID44932383
Molecular FormulaC24H29Cl2N3O6S2
Molecular Weight590.55 g/mol
Exact Mass589.09
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)CC(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl
InChIInChI=1S/C24H28ClN3O6S2.ClH/c1-32-17-4-6-18(7-5-17)36(30,31)16-21(29)28(11-3-10-27-12-14-34-15-13-27)24-26-22-20(33-2)9-8-19(25)23(22)35-24;/h4-9H,3,10-16H2,1-2H3;1H
InChIKeyMUJUJFFADRMVOY-UHFFFAOYSA-N
XLogP3.92
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44932379
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932384
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963028
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997633
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 121046784
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44991482
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 43965527
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
CID 43999922
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29072714
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937706
2-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 43998713
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 30715270

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (CID 44932383) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is COc1ccc(S(=O)(=O)CC(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The InChIKey is MUJUJFFADRMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O6S2.ClH/c1-32-17-4-6-18(7-5-17)36(30,31)16-21(29)28(11-3-10-27-12-14-34-15-13-27)24-26-22-20(33-2)9-8-19(25)23(22)35-24;/h4-9H,3,10-16H2,1-2H3;1H.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride has a molecular weight of 590.55 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44932383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).