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

C29H34N4O4S2 — CID 43962971

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

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 43962971) has the molecular formula C29H34N4O4S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 43962971
• Molecular Formula: C29H34N4O4S2
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.20
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)cc1)c1nc2cc(C)c(C)cc2s1
• InChI: InChI=1S/C29H34N4O4S2/c1-6-32(7-2)16-17-33(29-30-26-18-20(3)21(4)19-27(26)38-29)28(34)24-10-8-9-11-25(24)31-39(35,36)23-14-12-22(37-5)13-15-23/h8-15,18-19,31H,6-7,16-17H2,1-5H3
• InChIKey: VWEKBGDSPMMRIC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 43962971) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide is CCN(CC)CCN(C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)cc1)c1nc2cc(C)c(C)cc2s1.

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

The InChIKey is VWEKBGDSPMMRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S2/c1-6-32(7-2)16-17-33(29-30-26-18-20(3)21(4)19-27(26)38-29)28(34)24-10-8-9-11-25(24)31-39(35,36)23-14-12-22(37-5)13-15-23/h8-15,18-19,31H,6-7,16-17H2,1-5H3.

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

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 566.75 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43962971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).