3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide

C19H24N2O6S — CID 24525717

IUPAC3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C19H24N2O6S/c1-5-26-18-11-10-17(13-19(18)27-6-2)28(24,25)20(4)14(3)15-8-7-9-16(12-15)21(22)23/h7-14H,5-6H2,1-4H3
InChIKeyCKOQIUBNJULETJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.77
Rot. Bonds9

About 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide

3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide (PubChem CID 24525717) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
PubChem CID24525717
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C19H24N2O6S/c1-5-26-18-11-10-17(13-19(18)27-6-2)28(24,25)20(4)14(3)15-8-7-9-16(12-15)21(22)23/h7-14H,5-6H2,1-4H3
InChIKeyCKOQIUBNJULETJ-UHFFFAOYSA-N
XLogP3.77
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
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-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525683
3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 55689394
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525700
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
CID 107858848
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide
CID 47814370
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
5-(diethylsulfamoyl)-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55408377
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46449764
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
CID 56789237
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide (CID 24525717) is 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The InChIKey is CKOQIUBNJULETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-5-26-18-11-10-17(13-19(18)27-6-2)28(24,25)20(4)14(3)15-8-7-9-16(12-15)21(22)23/h7-14H,5-6H2,1-4H3.
What are the key properties of 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 24525717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).