2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine

C17H17N5O2S — CID 24768514

IUPAC2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C17H17N5O2S/c1-12(20-21-17(18)19)15-11-22(16-10-6-5-9-14(15)16)25(23,24)13-7-3-2-4-8-13/h2-11H,1H3,(H4,18,19,21)/b20-12+
InChIKeyNRMWTKWISGLWOP-UDWIEESQSA-N
MW355.42 g/mol
LogP1.88
Rot. Bonds4

About 2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine

2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine (PubChem CID 24768514) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine
PubChem CID24768514
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C17H17N5O2S/c1-12(20-21-17(18)19)15-11-22(16-10-6-5-9-14(15)16)25(23,24)13-7-3-2-4-8-13/h2-11H,1H3,(H4,18,19,21)/b20-12+
InChIKeyNRMWTKWISGLWOP-UDWIEESQSA-N
XLogP1.88
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine (CID 24768514) is 2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine?
The InChIKey is NRMWTKWISGLWOP-UDWIEESQSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-12(20-21-17(18)19)15-11-22(16-10-6-5-9-14(15)16)25(23,24)13-7-3-2-4-8-13/h2-11H,1H3,(H4,18,19,21)/b20-12+.
What are the key properties of 2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine?
2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine has a molecular weight of 355.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[1-(benzenesulfonyl)indol-3-yl]ethylideneamino]guanidine is sourced from PubChem (CID 24768514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).