N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide

C15H16N2O5S — CID 110779880

IUPACN-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(C)cc1CNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5S/c1-11-6-7-15(22-2)12(8-11)10-16-23(20,21)14-5-3-4-13(9-14)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyUQVDKGRKFCZBPE-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.39
Rot. Bonds6

About N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide

N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 110779880) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID110779880
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameN-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(C)cc1CNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5S/c1-11-6-7-15(22-2)12(8-11)10-16-23(20,21)14-5-3-4-13(9-14)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyUQVDKGRKFCZBPE-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

N-[(2-methoxy-5-methylphenyl)methyl]-3-methylbenzenesulfonamide
CID 110779866
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110780059
N-[(2-methoxyphenyl)methyl]-3-methylbenzenesulfonamide
CID 3841493
4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid
CID 110779875
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylbenzenesulfonamide
CID 110779879
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110324856
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide
CID 110730468
4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639523
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide (CID 110779880) is N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide is COc1ccc(C)cc1CNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is UQVDKGRKFCZBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-11-6-7-15(22-2)12(8-11)10-16-23(20,21)14-5-3-4-13(9-14)17(18)19/h3-9,16H,10H2,1-2H3.
What are the key properties of N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
N-[(2-methoxy-5-methylphenyl)methyl]-3-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 N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110779880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).