5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid

C20H20N6O3S2 — CID 169345504

IUPAC5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(NC=C(C#N)c3nn[nH]n3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C20H20N6O3S2/c1-20(2,3)14-4-6-15(7-5-14)30-16-8-9-17(18(10-16)31(27,28)29)22-12-13(11-21)19-23-25-26-24-19/h4-10,12,22H,1-3H3,(H,27,28,29)(H,23,24,25,26)
InChIKeyVEYBZQPXNAIOIB-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.87
Rot. Bonds6

About 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid

5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid (PubChem CID 169345504) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
PubChem CID169345504
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Name5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(NC=C(C#N)c3nn[nH]n3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C20H20N6O3S2/c1-20(2,3)14-4-6-15(7-5-14)30-16-8-9-17(18(10-16)31(27,28)29)22-12-13(11-21)19-23-25-26-24-19/h4-10,12,22H,1-3H3,(H,27,28,29)(H,23,24,25,26)
InChIKeyVEYBZQPXNAIOIB-UHFFFAOYSA-N
XLogP3.87
TPSA144.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid?
The IUPAC name of 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid (CID 169345504) is 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid is CC(C)(C)c1ccc(Sc2ccc(NC=C(C#N)c3nn[nH]n3)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid?
The InChIKey is VEYBZQPXNAIOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c1-20(2,3)14-4-6-15(7-5-14)30-16-8-9-17(18(10-16)31(27,28)29)22-12-13(11-21)19-23-25-26-24-19/h4-10,12,22H,1-3H3,(H,27,28,29)(H,23,24,25,26).
What are the key properties of 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid?
5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid has a molecular weight of 456.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid is sourced from PubChem (CID 169345504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).