3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide

C19H22N8O2S — CID 134823599

IUPAC3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CNCc3ccncn3)cc2)c1C1NNNN1
InChIInChI=1S/C19H22N8O2S/c20-30(28,29)17-3-1-2-16(18(17)19-24-26-27-25-19)14-6-4-13(5-7-14)10-22-11-15-8-9-21-12-23-15/h1-9,12,19,22,24-27H,10-11H2,(H2,20,28,29)
InChIKeyIYCKGZAFZVDWPA-UHFFFAOYSA-N
MW426.51 g/mol
LogP0.20
Rot. Bonds7

About 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide

3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide (PubChem CID 134823599) has the molecular formula C19H22N8O2S and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide
PubChem CID134823599
Molecular FormulaC19H22N8O2S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Name3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CNCc3ccncn3)cc2)c1C1NNNN1
InChIInChI=1S/C19H22N8O2S/c20-30(28,29)17-3-1-2-16(18(17)19-24-26-27-25-19)14-6-4-13(5-7-14)10-22-11-15-8-9-21-12-23-15/h1-9,12,19,22,24-27H,10-11H2,(H2,20,28,29)
InChIKeyIYCKGZAFZVDWPA-UHFFFAOYSA-N
XLogP0.20
TPSA146.09 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide (CID 134823599) is 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(CNCc3ccncn3)cc2)c1C1NNNN1.
What is the InChIKey of 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
The InChIKey is IYCKGZAFZVDWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2S/c20-30(28,29)17-3-1-2-16(18(17)19-24-26-27-25-19)14-6-4-13(5-7-14)10-22-11-15-8-9-21-12-23-15/h1-9,12,19,22,24-27H,10-11H2,(H2,20,28,29).
What are the key properties of 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide has a molecular weight of 426.51 g/mol, XLogP of 0.20, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 134823599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).