2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide

C16H18N2O6S — CID 55915160

IUPAC2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
SMILESCOCc1cccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C16H18N2O6S/c1-23-11-13-5-3-4-12(8-13)10-17-25(21,22)16-7-6-14(18(19)20)9-15(16)24-2/h3-9,17H,10-11H2,1-2H3
InChIKeyPNHJKFHNBIKYPQ-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.23
Rot. Bonds8

About 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide

2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 55915160) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
PubChem CID55915160
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
SMILESCOCc1cccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C16H18N2O6S/c1-23-11-13-5-3-4-12(8-13)10-17-25(21,22)16-7-6-14(18(19)20)9-15(16)24-2/h3-9,17H,10-11H2,1-2H3
InChIKeyPNHJKFHNBIKYPQ-UHFFFAOYSA-N
XLogP2.23
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
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-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110780059
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
5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide
CID 60539837
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide (CID 55915160) is 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide is COCc1cccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)c1.
What is the InChIKey of 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is PNHJKFHNBIKYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-23-11-13-5-3-4-12(8-13)10-17-25(21,22)16-7-6-14(18(19)20)9-15(16)24-2/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide?
2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide has a molecular weight of 366.40 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 55915160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).