6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C23H28FN7O2S — CID 118265977

About 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118265977) has the molecular formula C23H28FN7O2S and a molecular weight of 485.59 g/mol. Its IUPAC name is 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
• PubChem CID: 118265977
• Molecular Formula: C23H28FN7O2S
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.20
• IUPAC Name: 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
• SMILES: NS(=O)(=O)c1c(CC2(F)CCNC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
• InChI: InChI=1S/C23H28FN7O2S/c24-23(9-12-27-14-23)13-18-5-6-19(20(21(18)34(25,32)33)22-28-30-31-29-22)17-3-1-15(2-4-17)16-7-10-26-11-8-16/h1-6,16,26-27H,7-14H2,(H2,25,32,33)(H,28,29,30,31)
• InChIKey: PVFYUMGBUBOHGX-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 138.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The IUPAC name of 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118265977) is 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The canonical SMILES for 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(CC2(F)CCNC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1.

What is the InChIKey of 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The InChIKey is PVFYUMGBUBOHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O2S/c24-23(9-12-27-14-23)13-18-5-6-19(20(21(18)34(25,32)33)22-28-30-31-29-22)17-3-1-15(2-4-17)16-7-10-26-11-8-16/h1-6,16,26-27H,7-14H2,(H2,25,32,33)(H,28,29,30,31).

What are the key properties of 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 485.59 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118265977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).