N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide

C25H32N4O4S2 — CID 42428145

About N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide

N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide (PubChem CID 42428145) has the molecular formula C25H32N4O4S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide
• PubChem CID: 42428145
• Molecular Formula: C25H32N4O4S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.19
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide
• SMILES: Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc12
• InChI: InChI=1S/C25H32N4O4S2/c1-18-7-5-9-22-23(18)26-25(34-22)29(15-14-27(2)3)24(30)19-10-12-21(13-11-19)35(31,32)28(4)17-20-8-6-16-33-20/h5,7,9-13,20H,6,8,14-17H2,1-4H3/t20-/m0/s1
• InChIKey: CEQWGRNXFPHZHY-FQEVSTJZSA-N
• XLogP: 3.61
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide (CID 42428145) is N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide is Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc12.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide?

The InChIKey is CEQWGRNXFPHZHY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N4O4S2/c1-18-7-5-9-22-23(18)26-25(34-22)29(15-14-27(2)3)24(30)19-10-12-21(13-11-19)35(31,32)28(4)17-20-8-6-16-33-20/h5,7,9-13,20H,6,8,14-17H2,1-4H3/t20-/m0/s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide?

N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide has a molecular weight of 516.69 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide is sourced from PubChem (CID 42428145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).