2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline

C14H14ClNO2S2 — CID 2778591

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline
SMILESNc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S2/c15-11-5-7-12(8-6-11)20(17,18)10-9-19-14-4-2-1-3-13(14)16/h1-8H,9-10,16H2
InChIKeyFKEVWTIKQCYNQV-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.49
Rot. Bonds5

About 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline (PubChem CID 2778591) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline
PubChem CID2778591
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline
SMILESNc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S2/c15-11-5-7-12(8-6-11)20(17,18)10-9-19-14-4-2-1-3-13(14)16/h1-8H,9-10,16H2
InChIKeyFKEVWTIKQCYNQV-UHFFFAOYSA-N
XLogP3.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline (CID 2778591) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline is Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline?
The InChIKey is FKEVWTIKQCYNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c15-11-5-7-12(8-6-11)20(17,18)10-9-19-14-4-2-1-3-13(14)16/h1-8H,9-10,16H2.
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline has a molecular weight of 327.86 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]aniline is sourced from PubChem (CID 2778591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).