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

C18H19N9O2S — CID 122694310

IUPAC2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
SMILESCC(NCc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cc1)C1=NCN=N1
InChIInChI=1S/C18H19N9O2S/c1-11(17-21-10-22-23-17)20-9-12-5-7-13(8-6-12)14-3-2-4-15(30(19,28)29)16(14)18-24-26-27-25-18/h2-8,11,20H,9-10H2,1H3,(H2,19,28,29)(H,24,25,26,27)
InChIKeyMKUBDFRWSUYWMZ-UHFFFAOYSA-N
MW425.48 g/mol
LogP1.48
Rot. Bonds7

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

2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide (PubChem CID 122694310) has the molecular formula C18H19N9O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
PubChem CID122694310
Molecular FormulaC18H19N9O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
SMILESCC(NCc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cc1)C1=NCN=N1
InChIInChI=1S/C18H19N9O2S/c1-11(17-21-10-22-23-17)20-9-12-5-7-13(8-6-12)14-3-2-4-15(30(19,28)29)16(14)18-24-26-27-25-18/h2-8,11,20H,9-10H2,1H3,(H2,19,28,29)(H,24,25,26,27)
InChIKeyMKUBDFRWSUYWMZ-UHFFFAOYSA-N
XLogP1.48
TPSA163.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 118266609
2-(2H-tetrazol-5-yl)-3-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 122687798
3-[4-(3-aminopropyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266200
3-pyridin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 171344422
2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
CID 118266555
2-(2H-tetrazol-5-yl)-3-[4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
CID 118265928
3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 130230586
3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118265970
3-(6-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266069
3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid
CID 171351889
2-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]propane-1,3-diamine
CID 130230548
3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266097

Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide (CID 122694310) is 2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide is CC(NCc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cc1)C1=NCN=N1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide?
The InChIKey is MKUBDFRWSUYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9O2S/c1-11(17-21-10-22-23-17)20-9-12-5-7-13(8-6-12)14-3-2-4-15(30(19,28)29)16(14)18-24-26-27-25-18/h2-8,11,20H,9-10H2,1H3,(H2,19,28,29)(H,24,25,26,27).
What are the key properties of 2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide?
2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide has a molecular weight of 425.48 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122694310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).