4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

C24H29Cl2N3O4S3 — CID 44947598

IUPAC4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1.Cl
InChIInChI=1S/C24H28ClN3O4S3.ClH/c1-33-19-6-9-21-22(17-19)34-24(26-21)28(11-10-27-12-14-32-15-13-27)23(29)3-2-16-35(30,31)20-7-4-18(25)5-8-20;/h4-9,17H,2-3,10-16H2,1H3;1H
InChIKeyMHIIHWLKFGKQQL-UHFFFAOYSA-N
MW590.62 g/mol
LogP5.01
Rot. Bonds10

About 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (PubChem CID 44947598) has the molecular formula C24H29Cl2N3O4S3 and a molecular weight of 590.62 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
PubChem CID44947598
Molecular FormulaC24H29Cl2N3O4S3
Molecular Weight590.62 g/mol
Exact Mass589.07
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1.Cl
InChIInChI=1S/C24H28ClN3O4S3.ClH/c1-33-19-6-9-21-22(17-19)34-24(26-21)28(11-10-27-12-14-32-15-13-27)23(29)3-2-16-35(30,31)20-7-4-18(25)5-8-20;/h4-9,17H,2-3,10-16H2,1H3;1H
InChIKeyMHIIHWLKFGKQQL-UHFFFAOYSA-N
XLogP5.01
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947595
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylsulfanylpropanamide
CID 29278429
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947981
3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947976
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963028
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947307
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138104
N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947310
4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947541
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44932379
2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278473
3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998759

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (CID 44947598) is 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is CSc1ccc2nc(N(CCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1.Cl.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?
The InChIKey is MHIIHWLKFGKQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S3.ClH/c1-33-19-6-9-21-22(17-19)34-24(26-21)28(11-10-27-12-14-32-15-13-27)23(29)3-2-16-35(30,31)20-7-4-18(25)5-8-20;/h4-9,17H,2-3,10-16H2,1H3;1H.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?
4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride has a molecular weight of 590.62 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is sourced from PubChem (CID 44947598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).