N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

C14H14N2O5S — CID 2886146

IUPACN-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O5S/c1-21-13-7-5-11(6-8-13)10-15-22(19,20)14-4-2-3-12(9-14)16(17)18/h2-9,15H,10H2,1H3
InChIKeyIVYXIOWXODCOID-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.08
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 2886146) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID2886146
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O5S/c1-21-13-7-5-11(6-8-13)10-15-22(19,20)14-4-2-3-12(9-14)16(17)18/h2-9,15H,10H2,1H3
InChIKeyIVYXIOWXODCOID-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (CID 2886146) is N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is COc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is IVYXIOWXODCOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-21-13-7-5-11(6-8-13)10-15-22(19,20)14-4-2-3-12(9-14)16(17)18/h2-9,15H,10H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide 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 N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2886146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).