4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C22H22N4O5S3 — CID 4283084

About 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4283084) has the molecular formula C22H22N4O5S3 and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 4283084
• Molecular Formula: C22H22N4O5S3
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.08
• IUPAC Name: 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C22H22N4O5S3/c1-2-12-26-19-11-10-18(33(23,28)29)15-20(19)32-22(26)24-21(27)16-6-8-17(9-7-16)34(30,31)25-13-4-3-5-14-25/h1,6-11,15H,3-5,12-14H2,(H2,23,28,29)/b24-22-
• InChIKey: YTXPYAOVGILCLQ-GYHWCHFESA-N
• XLogP: 1.90
• TPSA: 131.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4283084) is 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is YTXPYAOVGILCLQ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22N4O5S3/c1-2-12-26-19-11-10-18(33(23,28)29)15-20(19)32-22(26)24-21(27)16-6-8-17(9-7-16)34(30,31)25-13-4-3-5-14-25/h1,6-11,15H,3-5,12-14H2,(H2,23,28,29)/b24-22-.

What are the key properties of 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 518.64 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4283084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).