2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide

C15H16N2O5S — CID 39619479

IUPAC2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc(C)cc1
InChIInChI=1S/C15H16N2O5S/c1-11-3-5-12(6-4-11)10-16-23(20,21)15-8-7-13(17(18)19)9-14(15)22-2/h3-9,16H,10H2,1-2H3
InChIKeyGAFZKNDEMDPCHX-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.39
Rot. Bonds6

About 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide

2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 39619479) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID39619479
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc(C)cc1
InChIInChI=1S/C15H16N2O5S/c1-11-3-5-12(6-4-11)10-16-23(20,21)15-8-7-13(17(18)19)9-14(15)22-2/h3-9,16H,10H2,1-2H3
InChIKeyGAFZKNDEMDPCHX-UHFFFAOYSA-N
XLogP2.39
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
CID 55915160
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 120724318
N-(2-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
N-benzyl-2-methoxy-4-methylbenzenesulfonamide
CID 801458
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 107319404
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
N-(2-hydroxy-2-methylbutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 65113305
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 87033023
N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754448
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide (CID 39619479) is 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc(C)cc1.
What is the InChIKey of 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is GAFZKNDEMDPCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-11-3-5-12(6-4-11)10-16-23(20,21)15-8-7-13(17(18)19)9-14(15)22-2/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 39619479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).