2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline

C15H16ClNO2S2 — CID 43302585

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCCS(=O)(=O)c2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C15H16ClNO2S2/c1-11-2-7-15(14(17)10-11)20-8-9-21(18,19)13-5-3-12(16)4-6-13/h2-7,10H,8-9,17H2,1H3
InChIKeyYZQKRPIWUSOMNQ-UHFFFAOYSA-N
MW341.89 g/mol
LogP3.80
Rot. Bonds5

About 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline (PubChem CID 43302585) has the molecular formula C15H16ClNO2S2 and a molecular weight of 341.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline
PubChem CID43302585
Molecular FormulaC15H16ClNO2S2
Molecular Weight341.89 g/mol
Exact Mass341.03
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCCS(=O)(=O)c2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C15H16ClNO2S2/c1-11-2-7-15(14(17)10-11)20-8-9-21(18,19)13-5-3-12(16)4-6-13/h2-7,10H,8-9,17H2,1H3
InChIKeyYZQKRPIWUSOMNQ-UHFFFAOYSA-N
XLogP3.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.89
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-methylbenzene
CID 2818837
5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline
CID 106725583
4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline
CID 43303568
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
5-methyl-2-prop-2-enylsulfanylaniline
CID 43302273
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 2821450
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea
CID 2819515
2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline
CID 43302796
5-chloro-N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]thiophene-2-sulfonamide
CID 3507118
2-(4-chlorophenyl)sulfonyl-1-(3-methylphenyl)ethanol
CID 106584901
2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline
CID 79142395

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline (CID 43302585) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline is Cc1ccc(SCCS(=O)(=O)c2ccc(Cl)cc2)c(N)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline?
The InChIKey is YZQKRPIWUSOMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S2/c1-11-2-7-15(14(17)10-11)20-8-9-21(18,19)13-5-3-12(16)4-6-13/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline has a molecular weight of 341.89 g/mol, XLogP of 3.80, 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]-5-methylaniline is sourced from PubChem (CID 43302585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).