3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide

C19H24N8O2S — CID 134823602

IUPAC3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CNCCc3cnc[nH]3)cc2)c1C1NNNN1
InChIInChI=1S/C19H24N8O2S/c20-30(28,29)17-3-1-2-16(18(17)19-24-26-27-25-19)14-6-4-13(5-7-14)10-21-9-8-15-11-22-12-23-15/h1-7,11-12,19,21,24-27H,8-10H2,(H,22,23)(H2,20,28,29)
InChIKeyOMFKLEHDLMEWQQ-UHFFFAOYSA-N
MW428.52 g/mol
LogP0.17
Rot. Bonds8

About 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide

3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide (PubChem CID 134823602) has the molecular formula C19H24N8O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide
PubChem CID134823602
Molecular FormulaC19H24N8O2S
Molecular Weight428.52 g/mol
Exact Mass428.17
IUPAC Name3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CNCCc3cnc[nH]3)cc2)c1C1NNNN1
InChIInChI=1S/C19H24N8O2S/c20-30(28,29)17-3-1-2-16(18(17)19-24-26-27-25-19)14-6-4-13(5-7-14)10-21-9-8-15-11-22-12-23-15/h1-7,11-12,19,21,24-27H,8-10H2,(H,22,23)(H2,20,28,29)
InChIKeyOMFKLEHDLMEWQQ-UHFFFAOYSA-N
XLogP0.17
TPSA148.99 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 50.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide (CID 134823602) is 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(CNCCc3cnc[nH]3)cc2)c1C1NNNN1.
What is the InChIKey of 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
The InChIKey is OMFKLEHDLMEWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2S/c20-30(28,29)17-3-1-2-16(18(17)19-24-26-27-25-19)14-6-4-13(5-7-14)10-21-9-8-15-11-22-12-23-15/h1-7,11-12,19,21,24-27H,8-10H2,(H,22,23)(H2,20,28,29).
What are the key properties of 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide has a molecular weight of 428.52 g/mol, XLogP of 0.17, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 134823602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).