N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide

C17H22N4O5S — CID 9187436

IUPACN-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O5S/c1-20(2)11-10-18-27(24,25)15-8-9-16(17(12-15)21(22)23)19-13-4-6-14(26-3)7-5-13/h4-9,12,18-19H,10-11H2,1-3H3
InChIKeyZGFOUURNVONBLU-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.19
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide (PubChem CID 9187436) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
PubChem CID9187436
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O5S/c1-20(2)11-10-18-27(24,25)15-8-9-16(17(12-15)21(22)23)19-13-4-6-14(26-3)7-5-13/h4-9,12,18-19H,10-11H2,1-3H3
InChIKeyZGFOUURNVONBLU-UHFFFAOYSA-N
XLogP2.19
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
CID 9250673
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide
CID 9109106
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium
CID 9282303
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 55393883
N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 55829465
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide (CID 9187436) is N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide is COc1ccc(Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide?
The InChIKey is ZGFOUURNVONBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-20(2)11-10-18-27(24,25)15-8-9-16(17(12-15)21(22)23)19-13-4-6-14(26-3)7-5-13/h4-9,12,18-19H,10-11H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9187436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).