N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide

C24H27NO4S2 — CID 70923265

IUPACN-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide
SMILESCCCN(CCOSc1ccc(C)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H27NO4S2/c1-3-17-25(18-19-28-30-23-13-9-20(2)10-14-23)31(26,27)24-15-11-22(12-16-24)29-21-7-5-4-6-8-21/h4-16H,3,17-19H2,1-2H3
InChIKeyXYNYYXIVDGHROW-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.91
Rot. Bonds11

About N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide

N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide (PubChem CID 70923265) has the molecular formula C24H27NO4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide
PubChem CID70923265
Molecular FormulaC24H27NO4S2
Molecular Weight457.62 g/mol
Exact Mass457.14
IUPAC NameN-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide
SMILESCCCN(CCOSc1ccc(C)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H27NO4S2/c1-3-17-25(18-19-28-30-23-13-9-20(2)10-14-23)31(26,27)24-15-11-22(12-16-24)29-21-7-5-4-6-8-21/h4-16H,3,17-19H2,1-2H3
InChIKeyXYNYYXIVDGHROW-UHFFFAOYSA-N
XLogP5.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide (CID 70923265) is N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide is CCCN(CCOSc1ccc(C)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide?
The InChIKey is XYNYYXIVDGHROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S2/c1-3-17-25(18-19-28-30-23-13-9-20(2)10-14-23)31(26,27)24-15-11-22(12-16-24)29-21-7-5-4-6-8-21/h4-16H,3,17-19H2,1-2H3.
What are the key properties of N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide?
N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide has a molecular weight of 457.62 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide is sourced from PubChem (CID 70923265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).