1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C15H24IN5O4S — CID 111961266

IUPAC1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CC1C.I
InChIInChI=1S/C15H23N5O4S.HI/c1-3-16-15(19-14-9-11(14)2)17-7-8-18-25(23,24)13-6-4-5-12(10-13)20(21)22;/h4-6,10-11,14,18H,3,7-9H2,1-2H3,(H2,16,17,19);1H
InChIKeyQKICHFCVVVKDHH-UHFFFAOYSA-N
MW497.36 g/mol
LogP1.45
Rot. Bonds8

About 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111961266) has the molecular formula C15H24IN5O4S and a molecular weight of 497.36 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID111961266
Molecular FormulaC15H24IN5O4S
Molecular Weight497.36 g/mol
Exact Mass497.06
IUPAC Name1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CC1C.I
InChIInChI=1S/C15H23N5O4S.HI/c1-3-16-15(19-14-9-11(14)2)17-7-8-18-25(23,24)13-6-4-5-12(10-13)20(21)22;/h4-6,10-11,14,18H,3,7-9H2,1-2H3,(H2,16,17,19);1H
InChIKeyQKICHFCVVVKDHH-UHFFFAOYSA-N
XLogP1.45
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110957515
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111141006
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111141007
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111001011
1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134532
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111247241
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111395193
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111626343
1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110974113
N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443147
N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485815
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111359375

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111961266) is 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CC1C.I.
What is the InChIKey of 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is QKICHFCVVVKDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O4S.HI/c1-3-16-15(19-14-9-11(14)2)17-7-8-18-25(23,24)13-6-4-5-12(10-13)20(21)22;/h4-6,10-11,14,18H,3,7-9H2,1-2H3,(H2,16,17,19);1H.
What are the key properties of 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 497.36 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111961266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).