3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C24H31N7O3S — CID 118256966

About 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118256966) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
• PubChem CID: 118256966
• Molecular Formula: C24H31N7O3S
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.22
• IUPAC Name: 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
• SMILES: NS(=O)(=O)c1c(CC2CCNCC2)ccc(-c2ccc(C3CN(CCO)C3)cc2)c1-c1nn[nH]n1
• InChI: InChI=1S/C24H31N7O3S/c25-35(33,34)23-19(13-16-7-9-26-10-8-16)5-6-21(22(23)24-27-29-30-28-24)18-3-1-17(2-4-18)20-14-31(15-20)11-12-32/h1-6,16,20,26,32H,7-15H2,(H2,25,33,34)(H,27,28,29,30)
• InChIKey: YVGNXURCCQHBHQ-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 150.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The IUPAC name of 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118256966) is 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The canonical SMILES for 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(CC2CCNCC2)ccc(-c2ccc(C3CN(CCO)C3)cc2)c1-c1nn[nH]n1.

What is the InChIKey of 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The InChIKey is YVGNXURCCQHBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c25-35(33,34)23-19(13-16-7-9-26-10-8-16)5-6-21(22(23)24-27-29-30-28-24)18-3-1-17(2-4-18)20-14-31(15-20)11-12-32/h1-6,16,20,26,32H,7-15H2,(H2,25,33,34)(H,27,28,29,30).

What are the key properties of 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 497.63 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118256966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).