2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine

C20H22FN5O2S — CID 87970714

IUPAC2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine
SMILESCCCC/C(=N\N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2cc(F)ccc12
InChIInChI=1S/C20H22FN5O2S/c1-2-3-9-18(24-25-20(22)23)17-13-26(19-12-14(21)10-11-16(17)19)29(27,28)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3,(H4,22,23,25)/b24-18+
InChIKeyXGHBZAWRLWWJFR-HKOYGPOVSA-N
MW415.49 g/mol
LogP3.19
Rot. Bonds7

About 2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine

2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine (PubChem CID 87970714) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine
PubChem CID87970714
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine
SMILESCCCC/C(=N\N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2cc(F)ccc12
InChIInChI=1S/C20H22FN5O2S/c1-2-3-9-18(24-25-20(22)23)17-13-26(19-12-14(21)10-11-16(17)19)29(27,28)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3,(H4,22,23,25)/b24-18+
InChIKeyXGHBZAWRLWWJFR-HKOYGPOVSA-N
XLogP3.19
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.19
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)-6-fluoroindol-3-yl]pentylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine (CID 87970714) is 2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine is CCCC/C(=N\N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2cc(F)ccc12.
What is the InChIKey of 2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine?
The InChIKey is XGHBZAWRLWWJFR-HKOYGPOVSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-2-3-9-18(24-25-20(22)23)17-13-26(19-12-14(21)10-11-16(17)19)29(27,28)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3,(H4,22,23,25)/b24-18+.
What are the key properties of 2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine?
2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine has a molecular weight of 415.49 g/mol, XLogP of 3.19, 7 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)-6-fluoroindol-3-yl]pentylideneamino]guanidine is sourced from PubChem (CID 87970714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).