6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C22H27N7O2S — CID 118265978

IUPAC6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(CC2CNC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C22H27N7O2S/c23-32(30,31)21-18(11-14-12-25-13-14)5-6-19(20(21)22-26-28-29-27-22)17-3-1-15(2-4-17)16-7-9-24-10-8-16/h1-6,14,16,24-25H,7-13H2,(H2,23,30,31)(H,26,27,28,29)
InChIKeyKBMBRJNMRZPMFY-UHFFFAOYSA-N
MW453.57 g/mol
LogP1.41
Rot. Bonds6

About 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118265978) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118265978
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(CC2CNC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C22H27N7O2S/c23-32(30,31)21-18(11-14-12-25-13-14)5-6-19(20(21)22-26-28-29-27-22)17-3-1-15(2-4-17)16-7-9-24-10-8-16/h1-6,14,16,24-25H,7-13H2,(H2,23,30,31)(H,26,27,28,29)
InChIKeyKBMBRJNMRZPMFY-UHFFFAOYSA-N
XLogP1.41
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118265978) is 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(CC2CNC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is KBMBRJNMRZPMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c23-32(30,31)21-18(11-14-12-25-13-14)5-6-19(20(21)22-26-28-29-27-22)17-3-1-15(2-4-17)16-7-9-24-10-8-16/h1-6,14,16,24-25H,7-13H2,(H2,23,30,31)(H,26,27,28,29).
What are the key properties of 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 453.57 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylmethyl)-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118265978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).