2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine

C18H23N5O5S — CID 111005093

IUPAC2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCOc1ccccc1
InChIInChI=1S/C18H23N5O5S/c1-19-18(21-12-13-28-16-7-3-2-4-8-16)20-10-11-22-29(26,27)17-9-5-6-15(14-17)23(24)25/h2-9,14,22H,10-13H2,1H3,(H2,19,20,21)
InChIKeyRRFBOMZVBIYNRN-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.12
Rot. Bonds10

About 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine

2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111005093) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111005093
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC Name2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCOc1ccccc1
InChIInChI=1S/C18H23N5O5S/c1-19-18(21-12-13-28-16-7-3-2-4-8-16)20-10-11-22-29(26,27)17-9-5-6-15(14-17)23(24)25/h2-9,14,22H,10-13H2,1H3,(H2,19,20,21)
InChIKeyRRFBOMZVBIYNRN-UHFFFAOYSA-N
XLogP1.12
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
CID 111417705
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylpropyl)guanidine
CID 111342455
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111359373
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111877157
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172010
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111957312
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111208482
1-benzyl-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110950742
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111832459
1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110974113

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine (CID 111005093) is 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine is C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCOc1ccccc1.
What is the InChIKey of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is RRFBOMZVBIYNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-19-18(21-12-13-28-16-7-3-2-4-8-16)20-10-11-22-29(26,27)17-9-5-6-15(14-17)23(24)25/h2-9,14,22H,10-13H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine?
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 421.48 g/mol, XLogP of 1.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111005093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).