N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide

C25H33N3O4S2 — CID 41323547

About N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 41323547) has the molecular formula C25H33N3O4S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
• PubChem CID: 41323547
• Molecular Formula: C25H33N3O4S2
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.19
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
• SMILES: CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(OC)cc1)c1nc2cc(C)cc(C)c2s1
• InChI: InChI=1S/C25H33N3O4S2/c1-6-27(7-2)13-14-28(25-26-22-17-18(3)16-19(4)24(22)33-25)23(29)12-15-34(30,31)21-10-8-20(32-5)9-11-21/h8-11,16-17H,6-7,12-15H2,1-5H3
• InChIKey: PSGOUBRJTIFRIZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide (CID 41323547) is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(OC)cc1)c1nc2cc(C)cc(C)c2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?

The InChIKey is PSGOUBRJTIFRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S2/c1-6-27(7-2)13-14-28(25-26-22-17-18(3)16-19(4)24(22)33-25)23(29)12-15-34(30,31)21-10-8-20(32-5)9-11-21/h8-11,16-17H,6-7,12-15H2,1-5H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 503.69 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 41323547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).