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

C18H22N4O4S — CID 12032096

IUPACN-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
SMILESC/C(=N\c1ccc(C)cc1)N(C)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c1-14-7-9-16(10-8-14)20-15(2)21(3)12-11-19-27(25,26)18-6-4-5-17(13-18)22(23)24/h4-10,13,19H,11-12H2,1-3H3/b20-15+
InChIKeyFJNCWLWKBMKVNA-HMMYKYKNSA-N
MW390.47 g/mol
LogP2.86
Rot. Bonds7

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

N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide (PubChem CID 12032096) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide.

Molecular Properties

Compound NameN-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
PubChem CID12032096
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
SMILESC/C(=N\c1ccc(C)cc1)N(C)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c1-14-7-9-16(10-8-14)20-15(2)21(3)12-11-19-27(25,26)18-6-4-5-17(13-18)22(23)24/h4-10,13,19H,11-12H2,1-3H3/b20-15+
InChIKeyFJNCWLWKBMKVNA-HMMYKYKNSA-N
XLogP2.86
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
CID 12032097
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N'-(4-fluorophenyl)-N-methylethanimidamide
CID 90683507
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
3-nitro-N-octylbenzenesulfonamide
CID 19681347
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-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide
CID 102060120
4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 55542230
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide?
The IUPAC name of N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide (CID 12032096) is N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide.
What is the SMILES notation for N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide?
The canonical SMILES for N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide is C/C(=N\c1ccc(C)cc1)N(C)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide?
The InChIKey is FJNCWLWKBMKVNA-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-14-7-9-16(10-8-14)20-15(2)21(3)12-11-19-27(25,26)18-6-4-5-17(13-18)22(23)24/h4-10,13,19H,11-12H2,1-3H3/b20-15+.
What are the key properties of N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide?
N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide has a molecular weight of 390.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide is sourced from PubChem (CID 12032096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).