N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride

C23H28Cl3N3O3S2 — CID 44929268

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride (PubChem CID 44929268) has the molecular formula C23H28Cl3N3O3S2 and a molecular weight of 564.99 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
• PubChem CID: 44929268
• Molecular Formula: C23H28Cl3N3O3S2
• Molecular Weight: 564.99 g/mol
• Exact Mass: 563.06
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(C)cc(Cl)cc2s1.Cl
• InChI: InChI=1S/C23H27Cl2N3O3S2.ClH/c1-4-27(5-2)11-12-28(23-26-22-16(3)14-18(25)15-20(22)32-23)21(29)10-13-33(30,31)19-8-6-17(24)7-9-19;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H
• InChIKey: OANPXINGMIWSGQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.99
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride (CID 44929268) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(C)cc(Cl)cc2s1.Cl.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride?

The InChIKey is OANPXINGMIWSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S2.ClH/c1-4-27(5-2)11-12-28(23-26-22-16(3)14-18(25)15-20(22)32-23)21(29)10-13-33(30,31)19-8-6-17(24)7-9-19;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride has a molecular weight of 564.99 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 44929268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).