N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

C21H24N4O5S3 — CID 43983586

About N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 43983586) has the molecular formula C21H24N4O5S3 and a molecular weight of 508.65 g/mol. Its IUPAC name is N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
• PubChem CID: 43983586
• Molecular Formula: C21H24N4O5S3
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.09
• IUPAC Name: N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C21H24N4O5S3/c1-2-11-25-18-10-9-17(32(22,27)28)14-19(18)31-21(25)23-20(26)15-5-7-16(8-6-15)33(29,30)24-12-3-4-13-24/h5-10,14H,2-4,11-13H2,1H3,(H2,22,27,28)/b23-21-
• InChIKey: SSIXMDKNDKDTST-LNVKXUELSA-N
• XLogP: 2.29
• TPSA: 131.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?

The IUPAC name of N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 43983586) is N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?

The InChIKey is SSIXMDKNDKDTST-LNVKXUELSA-N. The full InChI is InChI=1S/C21H24N4O5S3/c1-2-11-25-18-10-9-17(32(22,27)28)14-19(18)31-21(25)23-20(26)15-5-7-16(8-6-15)33(29,30)24-12-3-4-13-24/h5-10,14H,2-4,11-13H2,1H3,(H2,22,27,28)/b23-21-.

What are the key properties of N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?

N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 508.65 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43983586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).