4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide

C16H18N2O5S — CID 2918450

IUPAC4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(OCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-12-3-6-14(7-4-12)23-10-9-17-24(21,22)15-8-5-13(2)16(11-15)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyJDAVQUCJHNRYRL-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.57
Rot. Bonds7

About 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide

4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 2918450) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide
PubChem CID2918450
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(OCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-12-3-6-14(7-4-12)23-10-9-17-24(21,22)15-8-5-13(2)16(11-15)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyJDAVQUCJHNRYRL-UHFFFAOYSA-N
XLogP2.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide (CID 2918450) is 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide is Cc1ccc(OCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is JDAVQUCJHNRYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-12-3-6-14(7-4-12)23-10-9-17-24(21,22)15-8-5-13(2)16(11-15)18(19)20/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide?
4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2918450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).