3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C19H21N7O3S — CID 118266241

IUPAC3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CNC3CCC(=O)NC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C19H21N7O3S/c20-30(28,29)16-3-1-2-15(18(16)19-23-25-26-24-19)13-6-4-12(5-7-13)10-21-14-8-9-17(27)22-11-14/h1-7,14,21H,8-11H2,(H,22,27)(H2,20,28,29)(H,23,24,25,26)
InChIKeyJKUAPJMEYWWJMU-UHFFFAOYSA-N
MW427.49 g/mol
LogP0.55
Rot. Bonds6

About 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266241) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266241
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CNC3CCC(=O)NC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C19H21N7O3S/c20-30(28,29)16-3-1-2-15(18(16)19-23-25-26-24-19)13-6-4-12(5-7-13)10-21-14-8-9-17(27)22-11-14/h1-7,14,21H,8-11H2,(H,22,27)(H2,20,28,29)(H,23,24,25,26)
InChIKeyJKUAPJMEYWWJMU-UHFFFAOYSA-N
XLogP0.55
TPSA155.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266241) is 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(CNC3CCC(=O)NC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is JKUAPJMEYWWJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c20-30(28,29)16-3-1-2-15(18(16)19-23-25-26-24-19)13-6-4-12(5-7-13)10-21-14-8-9-17(27)22-11-14/h1-7,14,21H,8-11H2,(H,22,27)(H2,20,28,29)(H,23,24,25,26).
What are the key properties of 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(6-oxopiperidin-3-yl)amino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).