N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide

C22H20ClNO5S2 — CID 88849967

IUPACN-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide
SMILESO=C(Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1COO
InChIInChI=1S/C22H20ClNO5S2/c23-17-9-11-18(12-10-17)31(27,28)14-13-30-21-8-4-3-7-20(21)24-22(25)19-6-2-1-5-16(19)15-29-26/h1-12,26H,13-15H2,(H,24,25)
InChIKeyRRVYYOLPHQGSHG-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.15
Rot. Bonds9

About N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide

N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide (PubChem CID 88849967) has the molecular formula C22H20ClNO5S2 and a molecular weight of 477.99 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide
PubChem CID88849967
Molecular FormulaC22H20ClNO5S2
Molecular Weight477.99 g/mol
Exact Mass477.05
IUPAC NameN-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide
SMILESO=C(Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1COO
InChIInChI=1S/C22H20ClNO5S2/c23-17-9-11-18(12-10-17)31(27,28)14-13-30-21-8-4-3-7-20(21)24-22(25)19-6-2-1-5-16(19)15-29-26/h1-12,26H,13-15H2,(H,24,25)
InChIKeyRRVYYOLPHQGSHG-UHFFFAOYSA-N
XLogP5.15
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide?
The IUPAC name of N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide (CID 88849967) is N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide is O=C(Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1COO.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide?
The InChIKey is RRVYYOLPHQGSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S2/c23-17-9-11-18(12-10-17)31(27,28)14-13-30-21-8-4-3-7-20(21)24-22(25)19-6-2-1-5-16(19)15-29-26/h1-12,26H,13-15H2,(H,24,25).
What are the key properties of N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide?
N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide has a molecular weight of 477.99 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide is sourced from PubChem (CID 88849967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).