N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide

C14H13N3O7S — CID 11046808

IUPACN-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O7S/c1-24-12-5-2-10(3-6-12)9-15-25(22,23)14-7-4-11(16(18)19)8-13(14)17(20)21/h2-8,15H,9H2,1H3
InChIKeyZCQPPARHEMZYHH-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.99
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide

N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide (PubChem CID 11046808) has the molecular formula C14H13N3O7S and a molecular weight of 367.34 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
PubChem CID11046808
Molecular FormulaC14H13N3O7S
Molecular Weight367.34 g/mol
Exact Mass367.05
IUPAC NameN-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O7S/c1-24-12-5-2-10(3-6-12)9-15-25(22,23)14-7-4-11(16(18)19)8-13(14)17(20)21/h2-8,15H,9H2,1H3
InChIKeyZCQPPARHEMZYHH-UHFFFAOYSA-N
XLogP1.99
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide (CID 11046808) is N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide?
The InChIKey is ZCQPPARHEMZYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7S/c1-24-12-5-2-10(3-6-12)9-15-25(22,23)14-7-4-11(16(18)19)8-13(14)17(20)21/h2-8,15H,9H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide has a molecular weight of 367.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 11046808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).