3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride

C24H32ClN3O3S2 — CID 18563957

About 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride

3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride (PubChem CID 18563957) has the molecular formula C24H32ClN3O3S2 and a molecular weight of 510.13 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• PubChem CID: 18563957
• Molecular Formula: C24H32ClN3O3S2
• Molecular Weight: 510.13 g/mol
• Exact Mass: 509.16
• IUPAC Name: 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(C)c(C)ccc2s1.Cl
• InChI: InChI=1S/C24H31N3O3S2.ClH/c1-5-26(6-2)15-16-27(24-25-23-19(4)18(3)12-13-21(23)31-24)22(28)14-17-32(29,30)20-10-8-7-9-11-20;/h7-13H,5-6,14-17H2,1-4H3;1H
• InChIKey: UCJYOAYGBBGRNJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.13
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The IUPAC name of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride (CID 18563957) is 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The canonical SMILES for 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(C)c(C)ccc2s1.Cl.

What is the InChIKey of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The InChIKey is UCJYOAYGBBGRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2.ClH/c1-5-26(6-2)15-16-27(24-25-23-19(4)18(3)12-13-21(23)31-24)22(28)14-17-32(29,30)20-10-8-7-9-11-20;/h7-13H,5-6,14-17H2,1-4H3;1H.

What are the key properties of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride has a molecular weight of 510.13 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 18563957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).