3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide

C22H24ClF2N3O3S2 — CID 43962802

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

3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 43962802) has the molecular formula C22H24ClF2N3O3S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 43962802
• Molecular Formula: C22H24ClF2N3O3S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.09
• IUPAC Name: 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide
• SMILES: CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C22H24ClF2N3O3S2/c1-3-27(4-2)10-11-28(22-26-21-18(25)13-16(24)14-19(21)32-22)20(29)9-12-33(30,31)17-7-5-15(23)6-8-17/h5-8,13-14H,3-4,9-12H2,1-2H3
• InChIKey: WHUUEQUVFDZFFO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide (CID 43962802) is 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide.

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

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

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

The InChIKey is WHUUEQUVFDZFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O3S2/c1-3-27(4-2)10-11-28(22-26-21-18(25)13-16(24)14-19(21)32-22)20(29)9-12-33(30,31)17-7-5-15(23)6-8-17/h5-8,13-14H,3-4,9-12H2,1-2H3.

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

3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 516.04 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 43962802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).