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

C25H31N3O7S3 — CID 3473668

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

ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3473668) has the molecular formula C25H31N3O7S3 and a molecular weight of 581.74 g/mol. Its IUPAC name is ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3473668
• Molecular Formula: C25H31N3O7S3
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.13
• IUPAC Name: ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C25H31N3O7S3/c1-5-8-15-27(6-2)38(33,34)19-11-9-18(10-12-19)24(30)26-25-28(17-23(29)35-7-3)21-14-13-20(37(4,31)32)16-22(21)36-25/h9-14,16H,5-8,15,17H2,1-4H3/b26-25-
• InChIKey: GTBPPAQOCWHHKU-QPLCGJKRSA-N
• XLogP: 3.22
• TPSA: 132.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 3473668) is ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CC(=O)OCC)cc1.

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

The InChIKey is GTBPPAQOCWHHKU-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O7S3/c1-5-8-15-27(6-2)38(33,34)19-11-9-18(10-12-19)24(30)26-25-28(17-23(29)35-7-3)21-14-13-20(37(4,31)32)16-22(21)36-25/h9-14,16H,5-8,15,17H2,1-4H3/b26-25-.

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

ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 581.74 g/mol, XLogP of 3.22, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3473668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).