N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide

C16H18N2O5S — CID 70293509

IUPACN-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5S/c1-3-17(12-13-8-10-14(23-2)11-9-13)24(21,22)16-7-5-4-6-15(16)18(19)20/h4-11H,3,12H2,1-2H3
InChIKeyXQLNSZPCDGADLL-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.81
Rot. Bonds7

About N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide

N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 70293509) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID70293509
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5S/c1-3-17(12-13-8-10-14(23-2)11-9-13)24(21,22)16-7-5-4-6-15(16)18(19)20/h4-11H,3,12H2,1-2H3
InChIKeyXQLNSZPCDGADLL-UHFFFAOYSA-N
XLogP2.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 1165257
N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 71713662
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358
N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 113228650
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 26941888
N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide
CID 74223392
[4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate
CID 86597124
N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
CID 31066498
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide (CID 70293509) is N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide is CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is XQLNSZPCDGADLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-17(12-13-8-10-14(23-2)11-9-13)24(21,22)16-7-5-4-6-15(16)18(19)20/h4-11H,3,12H2,1-2H3.
What are the key properties of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 70293509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).