methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium

C18H23N4O4S+ — CID 10951412

IUPACmethyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium
SMILESC/C(Nc1ccc(C)cc1)=[N+](\C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O4S/c1-14-4-6-16(7-5-14)20-15(2)21(3)13-12-19-27(25,26)18-10-8-17(9-11-18)22(23)24/h4-11,19H,12-13H2,1-3H3/p+1
InChIKeyIPOAYISARGPSTE-UHFFFAOYSA-O
MW391.47 g/mol
LogP2.35
Rot. Bonds7

About methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium

methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium (PubChem CID 10951412) has the molecular formula C18H23N4O4S+ and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium.

Molecular Properties

Compound Namemethyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium
PubChem CID10951412
Molecular FormulaC18H23N4O4S+
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Namemethyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium
SMILESC/C(Nc1ccc(C)cc1)=[N+](\C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O4S/c1-14-4-6-16(7-5-14)20-15(2)21(3)13-12-19-27(25,26)18-10-8-17(9-11-18)22(23)24/h4-11,19H,12-13H2,1-3H3/p+1
InChIKeyIPOAYISARGPSTE-UHFFFAOYSA-O
XLogP2.35
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea
CID 136777572
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide
CID 154719424
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-(4-iodophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192861
3-[(4-nitrophenyl)sulfonylamino]-N-(4-propan-2-ylphenyl)propanamide
CID 17192941
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
2-[(4-chlorophenyl)sulfonylamino]ethyl-[1-(3-methoxyanilino)ethylidene]-methylazanium
CID 3746411
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2919957
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464

Frequently Asked Questions

What is the IUPAC name of methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium?
The IUPAC name of methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium (CID 10951412) is methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium.
What is the SMILES notation for methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium?
The canonical SMILES for methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium is C/C(Nc1ccc(C)cc1)=[N+](\C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium?
The InChIKey is IPOAYISARGPSTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N4O4S/c1-14-4-6-16(7-5-14)20-15(2)21(3)13-12-19-27(25,26)18-10-8-17(9-11-18)22(23)24/h4-11,19H,12-13H2,1-3H3/p+1.
What are the key properties of methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium?
methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium has a molecular weight of 391.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium is sourced from PubChem (CID 10951412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).