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

C26H27Cl2FN4O4S2 — CID 44938985

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 44938985) has the molecular formula C26H27Cl2FN4O4S2 and a molecular weight of 613.56 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 44938985
• Molecular Formula: C26H27Cl2FN4O4S2
• Molecular Weight: 613.56 g/mol
• Exact Mass: 612.08
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc12.Cl
• InChI: InChI=1S/C26H26ClFN4O4S2.ClH/c1-31(2)15-4-16-32(26-29-23-22(36-3)14-13-21(27)24(23)37-26)25(33)17-5-9-19(10-6-17)30-38(34,35)20-11-7-18(28)8-12-20;/h5-14,30H,4,15-16H2,1-3H3;1H
• InChIKey: XYADOLHBHQFQCF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	5.92
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-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride (CID 44938985) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride.

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

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc12.Cl.

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

The InChIKey is XYADOLHBHQFQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S2.ClH/c1-31(2)15-4-16-32(26-29-23-22(36-3)14-13-21(27)24(23)37-26)25(33)17-5-9-19(10-6-17)30-38(34,35)20-11-7-18(28)8-12-20;/h5-14,30H,4,15-16H2,1-3H3;1H.

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 613.56 g/mol, XLogP of 5.92, 10 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-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 44938985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).