3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride

C24H29Cl2N3O4S2 — CID 44932660

IUPAC3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl
InChIInChI=1S/C24H28ClN3O4S2.ClH/c1-18-16-19(25)17-21-23(18)26-24(33-21)28(10-5-9-27-11-13-32-14-12-27)22(29)8-15-34(30,31)20-6-3-2-4-7-20;/h2-4,6-7,16-17H,5,8-15H2,1H3;1H
InChIKeyFHVLQZAIJDFTNS-UHFFFAOYSA-N
MW558.55 g/mol
LogP4.60
Rot. Bonds9

About 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride

3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride (PubChem CID 44932660) has the molecular formula C24H29Cl2N3O4S2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
PubChem CID44932660
Molecular FormulaC24H29Cl2N3O4S2
Molecular Weight558.55 g/mol
Exact Mass557.10
IUPAC Name3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl
InChIInChI=1S/C24H28ClN3O4S2.ClH/c1-18-16-19(25)17-21-23(18)26-24(33-21)28(10-5-9-27-11-13-32-14-12-27)22(29)8-15-34(30,31)20-6-3-2-4-7-20;/h2-4,6-7,16-17H,5,8-15H2,1H3;1H
InChIKeyFHVLQZAIJDFTNS-UHFFFAOYSA-N
XLogP4.60
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929258
3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998759
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932666
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999293
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932636
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999470
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29159881
3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 18583022
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44932501
2-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 43998713
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43965704

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride (CID 44932660) is 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl.
What is the InChIKey of 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The InChIKey is FHVLQZAIJDFTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S2.ClH/c1-18-16-19(25)17-21-23(18)26-24(33-21)28(10-5-9-27-11-13-32-14-12-27)22(29)8-15-34(30,31)20-6-3-2-4-7-20;/h2-4,6-7,16-17H,5,8-15H2,1H3;1H.
What are the key properties of 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride has a molecular weight of 558.55 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 44932660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).