2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide

C14H14N2O5S — CID 86854873

IUPAC2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5S/c1-21-13-7-2-3-8-14(13)22(19,20)15-10-11-5-4-6-12(9-11)16(17)18/h2-9,15H,10H2,1H3
InChIKeyBFSUCVDKSYOSOM-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.08
Rot. Bonds6

About 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide

2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide (PubChem CID 86854873) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
PubChem CID86854873
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5S/c1-21-13-7-2-3-8-14(13)22(19,20)15-10-11-5-4-6-12(9-11)16(17)18/h2-9,15H,10H2,1H3
InChIKeyBFSUCVDKSYOSOM-UHFFFAOYSA-N
XLogP2.08
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.08
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-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110780059
5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62505948
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
N-[3-(2-methoxyphenyl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 99955697
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
2-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 47104151
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide (CID 86854873) is 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide is COc1ccccc1S(=O)(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
The InChIKey is BFSUCVDKSYOSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-21-13-7-2-3-8-14(13)22(19,20)15-10-11-5-4-6-12(9-11)16(17)18/h2-9,15H,10H2,1H3.
What are the key properties of 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide has a molecular weight of 322.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 86854873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).