methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

C24H30N4O7S3 — CID 43983803

About methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983803) has the molecular formula C24H30N4O7S3 and a molecular weight of 582.73 g/mol. Its IUPAC name is methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 43983803
• Molecular Formula: C24H30N4O7S3
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.13
• IUPAC Name: methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CCC(=O)OC)cc1
• InChI: InChI=1S/C24H30N4O7S3/c1-4-6-14-27(5-2)38(33,34)18-9-7-17(8-10-18)23(30)26-24-28(15-13-22(29)35-3)20-12-11-19(37(25,31)32)16-21(20)36-24/h7-12,16H,4-6,13-15H2,1-3H3,(H2,25,31,32)/b26-24-
• InChIKey: ISYSEZFBMFTLIV-LCUIJRPUSA-N
• XLogP: 2.47
• TPSA: 158.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The IUPAC name of methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983803) is methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The canonical SMILES for methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CCC(=O)OC)cc1.

What is the InChIKey of methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The InChIKey is ISYSEZFBMFTLIV-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H30N4O7S3/c1-4-6-14-27(5-2)38(33,34)18-9-7-17(8-10-18)23(30)26-24-28(15-13-22(29)35-3)20-12-11-19(37(25,31)32)16-21(20)36-24/h7-12,16H,4-6,13-15H2,1-3H3,(H2,25,31,32)/b26-24-.

What are the key properties of methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 582.73 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).