N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide

C18H22N4O5S — CID 12032097

IUPACN'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
SMILESCOc1ccc(/N=C(\C)N(C)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H22N4O5S/c1-14(20-15-7-9-17(27-3)10-8-15)21(2)12-11-19-28(25,26)18-6-4-5-16(13-18)22(23)24/h4-10,13,19H,11-12H2,1-3H3/b20-14+
InChIKeyXSYQMRVXKWOQPJ-XSFVSMFZSA-N
MW406.46 g/mol
LogP2.56
Rot. Bonds8

About N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide

N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide (PubChem CID 12032097) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
PubChem CID12032097
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC NameN'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
SMILESCOc1ccc(/N=C(\C)N(C)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H22N4O5S/c1-14(20-15-7-9-17(27-3)10-8-15)21(2)12-11-19-28(25,26)18-6-4-5-16(13-18)22(23)24/h4-10,13,19H,11-12H2,1-3H3/b20-14+
InChIKeyXSYQMRVXKWOQPJ-XSFVSMFZSA-N
XLogP2.56
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
CID 12032096
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111271565
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-N-methylacetamide
CID 11140694
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110324856
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N'-(4-fluorophenyl)-N-methylethanimidamide
CID 90683507
3-nitro-N-octylbenzenesulfonamide
CID 19681347
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111281362
1-benzyl-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110950742
2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111085284
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976

Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide?
The IUPAC name of N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide (CID 12032097) is N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide.
What is the SMILES notation for N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide?
The canonical SMILES for N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide is COc1ccc(/N=C(\C)N(C)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide?
The InChIKey is XSYQMRVXKWOQPJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-14(20-15-7-9-17(27-3)10-8-15)21(2)12-11-19-28(25,26)18-6-4-5-16(13-18)22(23)24/h4-10,13,19H,11-12H2,1-3H3/b20-14+.
What are the key properties of N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide?
N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide has a molecular weight of 406.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide is sourced from PubChem (CID 12032097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).