N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide

C18H22N2O7S — CID 26949005

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H22N2O7S/c1-19(10-9-13-5-7-17(26-3)18(11-13)27-4)28(23,24)14-6-8-16(25-2)15(12-14)20(21)22/h5-8,11-12H,9-10H2,1-4H3
InChIKeyWKYBLAUKWUAEMM-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.48
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 26949005) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
PubChem CID26949005
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H22N2O7S/c1-19(10-9-13-5-7-17(26-3)18(11-13)27-4)28(23,24)14-6-8-16(25-2)15(12-14)20(21)22/h5-8,11-12H,9-10H2,1-4H3
InChIKeyWKYBLAUKWUAEMM-UHFFFAOYSA-N
XLogP2.48
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
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-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 56587276
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 39631584
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
CID 9311779
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8778170
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide (CID 26949005) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide is COc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is WKYBLAUKWUAEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7S/c1-19(10-9-13-5-7-17(26-3)18(11-13)27-4)28(23,24)14-6-8-16(25-2)15(12-14)20(21)22/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 410.45 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26949005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).