N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride

C21H24ClF2N3O3S2 — CID 18577304

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride (PubChem CID 18577304) 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-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride
• PubChem CID: 18577304
• 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-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride
• SMILES: CCS(=O)(=O)c1cccc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)c1.Cl
• InChI: InChI=1S/C21H23F2N3O3S2.ClH/c1-4-31(28,29)16-8-5-7-14(11-16)20(27)26(10-6-9-25(2)3)21-24-19-17(23)12-15(22)13-18(19)30-21;/h5,7-8,11-13H,4,6,9-10H2,1-3H3;1H
• InChIKey: GUGVJBNSQDCHIY-UHFFFAOYSA-N
• XLogP: 4.39
• 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	4.39
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-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride (CID 18577304) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride.

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

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride is CCS(=O)(=O)c1cccc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)c1.Cl.

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

The InChIKey is GUGVJBNSQDCHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3S2.ClH/c1-4-31(28,29)16-8-5-7-14(11-16)20(27)26(10-6-9-25(2)3)21-24-19-17(23)12-15(22)13-18(19)30-21;/h5,7-8,11-13H,4,6,9-10H2,1-3H3;1H.

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 504.02 g/mol, XLogP of 4.39, 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-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 18577304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).