2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine

C18H16N6O2S — CID 52946223

IUPAC2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine
SMILESCc1ccc(S(=O)(=O)n2cc(/C=N/N=C(N)N)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C18H16N6O2S/c1-12-2-5-15(6-3-12)27(25,26)24-11-14(10-22-23-18(20)21)16-8-13(9-19)4-7-17(16)24/h2-8,10-11H,1H3,(H4,20,21,23)/b22-10+
InChIKeyJLACTYPGBRVYJY-LSHDLFTRSA-N
MW380.43 g/mol
LogP1.67
Rot. Bonds4

About 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine

2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine (PubChem CID 52946223) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine
PubChem CID52946223
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine
SMILESCc1ccc(S(=O)(=O)n2cc(/C=N/N=C(N)N)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C18H16N6O2S/c1-12-2-5-15(6-3-12)27(25,26)24-11-14(10-22-23-18(20)21)16-8-13(9-19)4-7-17(16)24/h2-8,10-11H,1H3,(H4,20,21,23)/b22-10+
InChIKeyJLACTYPGBRVYJY-LSHDLFTRSA-N
XLogP1.67
TPSA139.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine (CID 52946223) is 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine is Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C(N)N)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine?
The InChIKey is JLACTYPGBRVYJY-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-12-2-5-15(6-3-12)27(25,26)24-11-14(10-22-23-18(20)21)16-8-13(9-19)4-7-17(16)24/h2-8,10-11H,1H3,(H4,20,21,23)/b22-10+.
What are the key properties of 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine?
2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine has a molecular weight of 380.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine is sourced from PubChem (CID 52946223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).