2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine

C17H17N5O3S — CID 22394701

IUPAC2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine
SMILESCOc1ccc2c(c1)c(/C=N/N=C(N)N)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17N5O3S/c1-25-13-7-8-16-15(9-13)12(10-20-21-17(18)19)11-22(16)26(23,24)14-5-3-2-4-6-14/h2-11H,1H3,(H4,18,19,21)/b20-10+
InChIKeyRJIMOLMGUQPGBB-KEBDBYFISA-N
MW371.42 g/mol
LogP1.49
Rot. Bonds5

About 2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine

2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine (PubChem CID 22394701) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine
PubChem CID22394701
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine
SMILESCOc1ccc2c(c1)c(/C=N/N=C(N)N)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17N5O3S/c1-25-13-7-8-16-15(9-13)12(10-20-21-17(18)19)11-22(16)26(23,24)14-5-3-2-4-6-14/h2-11H,1H3,(H4,18,19,21)/b20-10+
InChIKeyRJIMOLMGUQPGBB-KEBDBYFISA-N
XLogP1.49
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.49
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)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine (CID 22394701) is 2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine is COc1ccc2c(c1)c(/C=N/N=C(N)N)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine?
The InChIKey is RJIMOLMGUQPGBB-KEBDBYFISA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-25-13-7-8-16-15(9-13)12(10-20-21-17(18)19)11-22(16)26(23,24)14-5-3-2-4-6-14/h2-11H,1H3,(H4,18,19,21)/b20-10+.
What are the key properties of 2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine?
2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine has a molecular weight of 371.42 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine is sourced from PubChem (CID 22394701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).