2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium

C18H25N4O4S+ — CID 9282303

IUPAC2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium
SMILESCc1cc(C)cc(Nc2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O4S/c1-13-9-14(2)11-15(10-13)20-17-6-5-16(12-18(17)22(23)24)27(25,26)19-7-8-21(3)4/h5-6,9-12,19-20H,7-8H2,1-4H3/p+1
InChIKeyNUCSYFIOBJUHID-UHFFFAOYSA-O
MW393.49 g/mol
LogP1.38
Rot. Bonds8

About 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium

2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium (PubChem CID 9282303) has the molecular formula C18H25N4O4S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium
PubChem CID9282303
Molecular FormulaC18H25N4O4S+
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium
SMILESCc1cc(C)cc(Nc2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O4S/c1-13-9-14(2)11-15(10-13)20-17-6-5-16(12-18(17)22(23)24)27(25,26)19-7-8-21(3)4/h5-6,9-12,19-20H,7-8H2,1-4H3/p+1
InChIKeyNUCSYFIOBJUHID-UHFFFAOYSA-O
XLogP1.38
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
CID 9250673
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide
CID 54439873
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium (CID 9282303) is 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium is Cc1cc(C)cc(Nc2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium?
The InChIKey is NUCSYFIOBJUHID-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O4S/c1-13-9-14(2)11-15(10-13)20-17-6-5-16(12-18(17)22(23)24)27(25,26)19-7-8-21(3)4/h5-6,9-12,19-20H,7-8H2,1-4H3/p+1.
What are the key properties of 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium?
2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium has a molecular weight of 393.49 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium is sourced from PubChem (CID 9282303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).