4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide

C16H18ClNO3S — CID 16762848

IUPAC4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1cc(C)cc(OCCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H18ClNO3S/c1-12-9-13(2)11-15(10-12)21-8-7-18-22(19,20)16-5-3-14(17)4-6-16/h3-6,9-11,18H,7-8H2,1-2H3
InChIKeyNHHHPQKOLQONKW-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.31
Rot. Bonds6

About 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide

4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide (PubChem CID 16762848) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide
PubChem CID16762848
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1cc(C)cc(OCCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H18ClNO3S/c1-12-9-13(2)11-15(10-12)21-8-7-18-22(19,20)16-5-3-14(17)4-6-16/h3-6,9-11,18H,7-8H2,1-2H3
InChIKeyNHHHPQKOLQONKW-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide (CID 16762848) is 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide is Cc1cc(C)cc(OCCNS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is NHHHPQKOLQONKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-12-9-13(2)11-15(10-12)21-8-7-18-22(19,20)16-5-3-14(17)4-6-16/h3-6,9-11,18H,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide?
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide has a molecular weight of 339.84 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 16762848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).