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

C19H22N8O2S — CID 130230586

IUPAC3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CNCCN3C=CNC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C19H22N8O2S/c20-30(28,29)17-3-1-2-16(18(17)19-23-25-26-24-19)15-6-4-14(5-7-15)12-21-8-10-27-11-9-22-13-27/h1-7,9,11,21-22H,8,10,12-13H2,(H2,20,28,29)(H,23,24,25,26)
InChIKeyZMJLFLGNMWQVTI-UHFFFAOYSA-N
MW426.51 g/mol
LogP0.60
Rot. Bonds8

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

3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 130230586) has the molecular formula C19H22N8O2S and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID130230586
Molecular FormulaC19H22N8O2S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Name3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CNCCN3C=CNC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C19H22N8O2S/c20-30(28,29)17-3-1-2-16(18(17)19-23-25-26-24-19)15-6-4-14(5-7-15)12-21-8-10-27-11-9-22-13-27/h1-7,9,11,21-22H,8,10,12-13H2,(H2,20,28,29)(H,23,24,25,26)
InChIKeyZMJLFLGNMWQVTI-UHFFFAOYSA-N
XLogP0.60
TPSA141.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2H-tetrazol-5-yl)-3-[4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
CID 118265928
3-[4-(3-aminopropyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266200
2-(2H-tetrazol-5-yl)-3-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 122687798
3-pyridin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 171344422
3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 118266609
3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118265970
2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
CID 122694310
4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboximidamide
CID 118257502
2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
CID 118266555
3-(3-methylimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266442
3-imidazo[1,2-a]pyridin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266109
3-(6-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266069

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 130230586) is 3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(CNCCN3C=CNC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is ZMJLFLGNMWQVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2S/c20-30(28,29)17-3-1-2-16(18(17)19-23-25-26-24-19)15-6-4-14(5-7-15)12-21-8-10-27-11-9-22-13-27/h1-7,9,11,21-22H,8,10,12-13H2,(H2,20,28,29)(H,23,24,25,26).
What are the key properties of 3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 426.51 g/mol, XLogP of 0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 130230586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).