N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride

C21H24ClF2N3O3S2 — CID 44928334

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (PubChem CID 44928334) has the molecular formula C21H24ClF2N3O3S2 and a molecular weight of 504.02 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
• PubChem CID: 44928334
• Molecular Formula: C21H24ClF2N3O3S2
• Molecular Weight: 504.02 g/mol
• Exact Mass: 503.09
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl
• InChI: InChI=1S/C21H23F2N3O3S2.ClH/c1-14-4-6-16(7-5-14)31(28,29)11-8-19(27)26(10-9-25(2)3)21-24-20-17(23)12-15(22)13-18(20)30-21;/h4-7,12-13H,8-11H2,1-3H3;1H
• InChIKey: ARBHDDOJPDODCA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.02
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (CID 44928334) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is Cc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?

The InChIKey is ARBHDDOJPDODCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3S2.ClH/c1-14-4-6-16(7-5-14)31(28,29)11-8-19(27)26(10-9-25(2)3)21-24-20-17(23)12-15(22)13-18(20)30-21;/h4-7,12-13H,8-11H2,1-3H3;1H.

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride has a molecular weight of 504.02 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is sourced from PubChem (CID 44928334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).