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

C28H31ClN4O3S2 — CID 43962975

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

3-[(4-chlorophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43962975) has the molecular formula C28H31ClN4O3S2 and a molecular weight of 571.17 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43962975
• Molecular Formula: C28H31ClN4O3S2
• Molecular Weight: 571.17 g/mol
• Exact Mass: 570.15
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1nc2cc(C)c(C)cc2s1
• InChI: InChI=1S/C28H31ClN4O3S2/c1-5-32(6-2)14-15-33(28-30-25-16-19(3)20(4)17-26(25)37-28)27(34)21-8-7-9-23(18-21)31-38(35,36)24-12-10-22(29)11-13-24/h7-13,16-18,31H,5-6,14-15H2,1-4H3
• InChIKey: GKQVKMFGVSSNRU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.17
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43962975) is 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1nc2cc(C)c(C)cc2s1.

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

The InChIKey is GKQVKMFGVSSNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S2/c1-5-32(6-2)14-15-33(28-30-25-16-19(3)20(4)17-26(25)37-28)27(34)21-8-7-9-23(18-21)31-38(35,36)24-12-10-22(29)11-13-24/h7-13,16-18,31H,5-6,14-15H2,1-4H3.

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

3-[(4-chlorophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 571.17 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43962975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).