3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H19N7O3S — CID 118266531

IUPAC3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CN3CCNC(=O)C3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H19N7O3S/c19-29(27,28)15-3-1-2-14(17(15)18-21-23-24-22-18)13-6-4-12(5-7-13)10-25-9-8-20-16(26)11-25/h1-7H,8-11H2,(H,20,26)(H2,19,27,28)(H,21,22,23,24)
InChIKeyOMZBOWIZJFXPIF-UHFFFAOYSA-N
MW413.46 g/mol
LogP0.11
Rot. Bonds5

About 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266531) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266531
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CN3CCNC(=O)C3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H19N7O3S/c19-29(27,28)15-3-1-2-14(17(15)18-21-23-24-22-18)13-6-4-12(5-7-13)10-25-9-8-20-16(26)11-25/h1-7H,8-11H2,(H,20,26)(H2,19,27,28)(H,21,22,23,24)
InChIKeyOMZBOWIZJFXPIF-UHFFFAOYSA-N
XLogP0.11
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266531) is 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(CN3CCNC(=O)C3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is OMZBOWIZJFXPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3S/c19-29(27,28)15-3-1-2-14(17(15)18-21-23-24-22-18)13-6-4-12(5-7-13)10-25-9-8-20-16(26)11-25/h1-7H,8-11H2,(H,20,26)(H2,19,27,28)(H,21,22,23,24).
What are the key properties of 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 413.46 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).