N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide

C24H31N3O5S2 — CID 41323493

About N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide

N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 41323493) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
• PubChem CID: 41323493
• Molecular Formula: C24H31N3O5S2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.17
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
• SMILES: CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(OC)cc1)c1nc2c(OC)cccc2s1
• InChI: InChI=1S/C24H31N3O5S2/c1-5-26(6-2)15-16-27(24-25-23-20(32-4)8-7-9-21(23)33-24)22(28)14-17-34(29,30)19-12-10-18(31-3)11-13-19/h7-13H,5-6,14-17H2,1-4H3
• InChIKey: PGDPFRZQKAYOET-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide (CID 41323493) is N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(OC)cc1)c1nc2c(OC)cccc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?

The InChIKey is PGDPFRZQKAYOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-5-26(6-2)15-16-27(24-25-23-20(32-4)8-7-9-21(23)33-24)22(28)14-17-34(29,30)19-12-10-18(31-3)11-13-19/h7-13H,5-6,14-17H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?

N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 505.66 g/mol, XLogP of 3.85, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 41323493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).