N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide

C17H20N2O7S — CID 8823324

IUPACN-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1OCC
InChIInChI=1S/C17H20N2O7S/c1-4-25-14-8-6-12(10-16(14)26-5-2)18-27(22,23)17-11-13(19(20)21)7-9-15(17)24-3/h6-11,18H,4-5H2,1-3H3
InChIKeyKHPVZNARMDRFJF-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.20
Rot. Bonds9

About N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide

N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 8823324) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID8823324
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC NameN-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1OCC
InChIInChI=1S/C17H20N2O7S/c1-4-25-14-8-6-12(10-16(14)26-5-2)18-27(22,23)17-11-13(19(20)21)7-9-15(17)24-3/h6-11,18H,4-5H2,1-3H3
InChIKeyKHPVZNARMDRFJF-UHFFFAOYSA-N
XLogP3.20
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.20
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-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18268802
2-methoxy-5-nitro-N-[6-(trifluoromethyl)-3-pyridinyl]benzenesulfonamide
CID 166747844
2-methoxy-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-nitrobenzenesulfonamide
CID 55895075
N-(3-iodophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35971820
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092796
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-(4-cyclopentyloxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35548357

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide (CID 8823324) is N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is KHPVZNARMDRFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-4-25-14-8-6-12(10-16(14)26-5-2)18-27(22,23)17-11-13(19(20)21)7-9-15(17)24-3/h6-11,18H,4-5H2,1-3H3.
What are the key properties of N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 396.42 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8823324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).