3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline

C17H20N2O6S — CID 7410317

IUPAC3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
SMILESCCOc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C17H20N2O6S/c1-4-24-16-9-6-12(10-17(16)25-5-2)18-14-8-7-13(26(3,22)23)11-15(14)19(20)21/h6-11,18H,4-5H2,1-3H3
InChIKeyHFVFQZYYHPDVOR-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.54
Rot. Bonds8

About 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline

3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline (PubChem CID 7410317) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline.

Molecular Properties

Compound Name3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
PubChem CID7410317
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
SMILESCCOc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C17H20N2O6S/c1-4-24-16-9-6-12(10-17(16)25-5-2)18-14-8-7-13(26(3,22)23)11-15(14)19(20)21/h6-11,18H,4-5H2,1-3H3
InChIKeyHFVFQZYYHPDVOR-UHFFFAOYSA-N
XLogP3.54
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
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-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline
CID 133298124
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine
CID 9339179
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 9056028
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid
CID 23314267
4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile
CID 34040323
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
CID 133393633
4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 133327303
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
The IUPAC name of 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline (CID 7410317) is 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline.
What is the SMILES notation for 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
The canonical SMILES for 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline is CCOc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
The InChIKey is HFVFQZYYHPDVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-4-24-16-9-6-12(10-17(16)25-5-2)18-14-8-7-13(26(3,22)23)11-15(14)19(20)21/h6-11,18H,4-5H2,1-3H3.
What are the key properties of 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline has a molecular weight of 380.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline is sourced from PubChem (CID 7410317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).