2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine

C17H16BrN5O2S — CID 155536298

IUPAC2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C17H16BrN5O2S/c1-11(21-22-17(19)20)15-10-23(16-8-7-12(18)9-14(15)16)26(24,25)13-5-3-2-4-6-13/h2-10H,1H3,(H4,19,20,22)/b21-11-
InChIKeyIOXSNEYIZZHBGI-NHDPSOOVSA-N
MW434.32 g/mol
LogP2.64
Rot. Bonds4

About 2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine

2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine (PubChem CID 155536298) has the molecular formula C17H16BrN5O2S and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine
PubChem CID155536298
Molecular FormulaC17H16BrN5O2S
Molecular Weight434.32 g/mol
Exact Mass433.02
IUPAC Name2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C17H16BrN5O2S/c1-11(21-22-17(19)20)15-10-23(16-8-7-12(18)9-14(15)16)26(24,25)13-5-3-2-4-6-13/h2-10H,1H3,(H4,19,20,22)/b21-11-
InChIKeyIOXSNEYIZZHBGI-NHDPSOOVSA-N
XLogP2.64
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.64
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-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine (CID 155536298) is 2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine is C/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine?
The InChIKey is IOXSNEYIZZHBGI-NHDPSOOVSA-N. The full InChI is InChI=1S/C17H16BrN5O2S/c1-11(21-22-17(19)20)15-10-23(16-8-7-12(18)9-14(15)16)26(24,25)13-5-3-2-4-6-13/h2-10H,1H3,(H4,19,20,22)/b21-11-.
What are the key properties of 2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine?
2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine has a molecular weight of 434.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[1-(benzenesulfonyl)-5-bromoindol-3-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155536298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).