3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C19H15N7O2S — CID 169343579

IUPAC3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(NC=C(C#N)c4nn[nH]n4)ccc32)cc1
InChIInChI=1S/C19H15N7O2S/c1-13-2-5-17(6-3-13)29(27,28)26-9-8-14-10-16(4-7-18(14)26)21-12-15(11-20)19-22-24-25-23-19/h2-10,12,21H,1H3,(H,22,23,24,25)
InChIKeyMDHVYMSIOQGAEA-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.68
Rot. Bonds5

About 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343579) has the molecular formula C19H15N7O2S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343579
Molecular FormulaC19H15N7O2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(NC=C(C#N)c4nn[nH]n4)ccc32)cc1
InChIInChI=1S/C19H15N7O2S/c1-13-2-5-17(6-3-13)29(27,28)26-9-8-14-10-16(4-7-18(14)26)21-12-15(11-20)19-22-24-25-23-19/h2-10,12,21H,1H3,(H,22,23,24,25)
InChIKeyMDHVYMSIOQGAEA-UHFFFAOYSA-N
XLogP2.68
TPSA129.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343579) is 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccc(S(=O)(=O)n2ccc3cc(NC=C(C#N)c4nn[nH]n4)ccc32)cc1.
What is the InChIKey of 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is MDHVYMSIOQGAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2S/c1-13-2-5-17(6-3-13)29(27,28)26-9-8-14-10-16(4-7-18(14)26)21-12-15(11-20)19-22-24-25-23-19/h2-10,12,21H,1H3,(H,22,23,24,25).
What are the key properties of 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 405.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).