4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide

C16H19N3O5S — CID 133327303

IUPAC4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCOCc1ccc(Nc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O5S/c1-3-24-11-12-4-6-13(7-5-12)18-15-9-8-14(25(22,23)17-2)10-16(15)19(20)21/h4-10,17-18H,3,11H2,1-2H3
InChIKeySPBXGPCFRSHAMS-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.78
Rot. Bonds8

About 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide

4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133327303) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133327303
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCOCc1ccc(Nc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O5S/c1-3-24-11-12-4-6-13(7-5-12)18-15-9-8-14(25(22,23)17-2)10-16(15)19(20)21/h4-10,17-18H,3,11H2,1-2H3
InChIKeySPBXGPCFRSHAMS-UHFFFAOYSA-N
XLogP2.78
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 26472281
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 7410317
N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide
CID 25326340
N-[4-(ethoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 133327275
1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
CID 82299917
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
4-amino-3-(4-ethylanilino)-N-methylbenzenesulfonamide
CID 82899653
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide (CID 133327303) is 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide is CCOCc1ccc(Nc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is SPBXGPCFRSHAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-3-24-11-12-4-6-13(7-5-12)18-15-9-8-14(25(22,23)17-2)10-16(15)19(20)21/h4-10,17-18H,3,11H2,1-2H3.
What are the key properties of 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide?
4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 365.41 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133327303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).