2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine

C18H18BrN5O2S — CID 155521644

IUPAC2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc12
InChIInChI=1S/C18H18BrN5O2S/c1-11-3-6-14(7-4-11)27(25,26)24-10-16(12(2)22-23-18(20)21)15-9-13(19)5-8-17(15)24/h3-10H,1-2H3,(H4,20,21,23)/b22-12-
InChIKeyITWLMHMDDBRGLK-UUYOSTAYSA-N
MW448.35 g/mol
LogP2.95
Rot. Bonds4

About 2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine

2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine (PubChem CID 155521644) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
PubChem CID155521644
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC Name2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc12
InChIInChI=1S/C18H18BrN5O2S/c1-11-3-6-14(7-4-11)27(25,26)24-10-16(12(2)22-23-18(20)21)15-9-13(19)5-8-17(15)24/h3-10H,1-2H3,(H4,20,21,23)/b22-12-
InChIKeyITWLMHMDDBRGLK-UUYOSTAYSA-N
XLogP2.95
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.95
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-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine (CID 155521644) is 2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine is C/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc12.
What is the InChIKey of 2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The InChIKey is ITWLMHMDDBRGLK-UUYOSTAYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c1-11-3-6-14(7-4-11)27(25,26)24-10-16(12(2)22-23-18(20)21)15-9-13(19)5-8-17(15)24/h3-10H,1-2H3,(H4,20,21,23)/b22-12-.
What are the key properties of 2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine has a molecular weight of 448.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155521644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).