4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

C28H32N4O3S2 — CID 43962977

About 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43962977) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43962977
• Molecular Formula: C28H32N4O3S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.19
• IUPAC Name: 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1nc2cc(C)c(C)cc2s1
• InChI: InChI=1S/C28H32N4O3S2/c1-5-31(6-2)16-17-32(28-29-25-18-20(3)21(4)19-26(25)36-28)27(33)22-12-14-23(15-13-22)30-37(34,35)24-10-8-7-9-11-24/h7-15,18-19,30H,5-6,16-17H2,1-4H3
• InChIKey: VGLMKIUPSUGZEY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43962977) is 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1nc2cc(C)c(C)cc2s1.

What is the InChIKey of 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is VGLMKIUPSUGZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-5-31(6-2)16-17-32(28-29-25-18-20(3)21(4)19-26(25)36-28)27(33)22-12-14-23(15-13-22)30-37(34,35)24-10-8-7-9-11-24/h7-15,18-19,30H,5-6,16-17H2,1-4H3.

What are the key properties of 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 536.72 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43962977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).