1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C18H22IN5O4S — CID 136920579

IUPAC1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESI.NS(=O)(=O)c1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)NC2CC2)cc1
InChIInChI=1S/C18H21N5O4S.HI/c19-28(26,27)17-9-3-14(4-10-17)12-21-18(22-15-5-6-15)20-11-13-1-7-16(8-2-13)23(24)25;/h1-4,7-10,15H,5-6,11-12H2,(H2,19,26,27)(H2,20,21,22);1H
InChIKeySUFORUFOBGOGIC-UHFFFAOYSA-N
MW531.38 g/mol
LogP2.26
Rot. Bonds7

About 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 136920579) has the molecular formula C18H22IN5O4S and a molecular weight of 531.38 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID136920579
Molecular FormulaC18H22IN5O4S
Molecular Weight531.38 g/mol
Exact Mass531.04
IUPAC Name1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESI.NS(=O)(=O)c1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)NC2CC2)cc1
InChIInChI=1S/C18H21N5O4S.HI/c19-28(26,27)17-9-3-14(4-10-17)12-21-18(22-15-5-6-15)20-11-13-1-7-16(8-2-13)23(24)25;/h1-4,7-10,15H,5-6,11-12H2,(H2,19,26,27)(H2,20,21,22);1H
InChIKeySUFORUFOBGOGIC-UHFFFAOYSA-N
XLogP2.26
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136920582
1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136922926
1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111978938
1-amino-3-cyclopropyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 116511984
1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136924091
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111190367
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111255804
1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991418
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111540714

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 136920579) is 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is I.NS(=O)(=O)c1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)NC2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SUFORUFOBGOGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S.HI/c19-28(26,27)17-9-3-14(4-10-17)12-21-18(22-15-5-6-15)20-11-13-1-7-16(8-2-13)23(24)25;/h1-4,7-10,15H,5-6,11-12H2,(H2,19,26,27)(H2,20,21,22);1H.
What are the key properties of 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 531.38 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 136920579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).