N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide

C14H14N2O5S — CID 796366

IUPACN-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O5S/c1-21-12-8-6-11(7-9-12)10-15-22(19,20)14-5-3-2-4-13(14)16(17)18/h2-9,15H,10H2,1H3
InChIKeyXJLAYQTXRMHPQR-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.08
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide

N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 796366) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID796366
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O5S/c1-21-12-8-6-11(7-9-12)10-15-22(19,20)14-5-3-2-4-13(14)16(17)18/h2-9,15H,10H2,1H3
InChIKeyXJLAYQTXRMHPQR-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]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide (CID 796366) is N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is XJLAYQTXRMHPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-21-12-8-6-11(7-9-12)10-15-22(19,20)14-5-3-2-4-13(14)16(17)18/h2-9,15H,10H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-2-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]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 796366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).