N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

C26H28Cl2N4O4S2 — CID 44938624

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 44938624) has the molecular formula C26H28Cl2N4O4S2 and a molecular weight of 595.57 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 44938624
• Molecular Formula: C26H28Cl2N4O4S2
• Molecular Weight: 595.57 g/mol
• Exact Mass: 594.09
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nc12.Cl
• InChI: InChI=1S/C26H27ClN4O4S2.ClH/c1-17-9-11-18(12-10-17)37(33,34)29-21-8-6-5-7-19(21)25(32)31(16-15-30(2)3)26-28-23-22(35-4)14-13-20(27)24(23)36-26;/h5-14,29H,15-16H2,1-4H3;1H
• InChIKey: OHOTWCGYWXWLFL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (CID 44938624) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nc12.Cl.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The InChIKey is OHOTWCGYWXWLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S2.ClH/c1-17-9-11-18(12-10-17)37(33,34)29-21-8-6-5-7-19(21)25(32)31(16-15-30(2)3)26-28-23-22(35-4)14-13-20(27)24(23)36-26;/h5-14,29H,15-16H2,1-4H3;1H.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 595.57 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 44938624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).