4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C23H28N4O5S3 — CID 43983734

About 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43983734) has the molecular formula C23H28N4O5S3 and a molecular weight of 536.70 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43983734
• Molecular Formula: C23H28N4O5S3
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.12
• IUPAC Name: 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C23H28N4O5S3/c1-3-12-27-20-11-10-19(34(24,29)30)14-21(20)33-23(27)25-22(28)17-6-8-18(9-7-17)35(31,32)26-13-4-5-16(2)15-26/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H2,24,29,30)/b25-23-
• InChIKey: BRYVYVCZQLTDMX-BZZOAKBMSA-N
• XLogP: 2.92
• TPSA: 131.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43983734) is 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is BRYVYVCZQLTDMX-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H28N4O5S3/c1-3-12-27-20-11-10-19(34(24,29)30)14-21(20)33-23(27)25-22(28)17-6-8-18(9-7-17)35(31,32)26-13-4-5-16(2)15-26/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H2,24,29,30)/b25-23-.

What are the key properties of 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 536.70 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43983734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).