N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide

C16H18N2O5S — CID 30867139

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESCc1cc(C)cc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-12-9-13(2)11-14(10-12)23-8-7-17-24(21,22)16-6-4-3-5-15(16)18(19)20/h3-6,9-11,17H,7-8H2,1-2H3
InChIKeyKVKYEKWKYRPBPT-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.57
Rot. Bonds7

About N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide

N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 30867139) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide
PubChem CID30867139
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESCc1cc(C)cc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-12-9-13(2)11-14(10-12)23-8-7-17-24(21,22)16-6-4-3-5-15(16)18(19)20/h3-6,9-11,17H,7-8H2,1-2H3
InChIKeyKVKYEKWKYRPBPT-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 N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide (CID 30867139) is N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide is Cc1cc(C)cc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is KVKYEKWKYRPBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-12-9-13(2)11-14(10-12)23-8-7-17-24(21,22)16-6-4-3-5-15(16)18(19)20/h3-6,9-11,17H,7-8H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(3,5-dimethylphenoxy)ethyl]-2-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 N-[2-(3,5-dimethylphenoxy)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 30867139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).