4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline

C16H19NO2S3 — CID 23451836

IUPAC4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline
SMILESCCSc1cc(SCC)cc(S(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C16H19NO2S3/c1-3-20-13-9-14(21-4-2)11-16(10-13)22(18,19)15-7-5-12(17)6-8-15/h5-11H,3-4,17H2,1-2H3
InChIKeyRLAQUROULJMGJP-UHFFFAOYSA-N
MW353.53 g/mol
LogP4.33
Rot. Bonds6

About 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline

4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline (PubChem CID 23451836) has the molecular formula C16H19NO2S3 and a molecular weight of 353.53 g/mol. Its IUPAC name is 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline.

Molecular Properties

Compound Name4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline
PubChem CID23451836
Molecular FormulaC16H19NO2S3
Molecular Weight353.53 g/mol
Exact Mass353.06
IUPAC Name4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline
SMILESCCSc1cc(SCC)cc(S(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C16H19NO2S3/c1-3-20-13-9-14(21-4-2)11-16(10-13)22(18,19)15-7-5-12(17)6-8-15/h5-11H,3-4,17H2,1-2H3
InChIKeyRLAQUROULJMGJP-UHFFFAOYSA-N
XLogP4.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
CID 506593
3,5-bis(ethylsulfanyl)aniline
CID 10846271
4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
4-(4-aminophenyl)sulfonyl-2,6-dimethylaniline
CID 134105336
4-[4-(dimethylamino)phenyl]sulfonylaniline
CID 516668
4-[4-(methylamino)phenyl]sulfonylaniline
CID 504062
4-[4-(butylamino)phenyl]sulfonylaniline
CID 73012667
4-[4-[2-[4-(4-aminophenyl)sulfonylphenyl]hydrazinyl]phenyl]sulfonylaniline
CID 125345696
sodium;4-(4-aminophenyl)sulfonylaniline;cyanate
CID 67466349
3-amino-4-ethylsulfanylbenzenesulfonamide
CID 43153489
N',1-bis[3-(4-aminophenyl)sulfonyl-5-bromophenyl]-N'-ethyl-N,N-dimethylmethanediamine
CID 67615316
4-[(4-aminophenyl)sulfonimidoyl]aniline
CID 71513819

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline?
The IUPAC name of 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline (CID 23451836) is 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline.
What is the SMILES notation for 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline?
The canonical SMILES for 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline is CCSc1cc(SCC)cc(S(=O)(=O)c2ccc(N)cc2)c1.
What is the InChIKey of 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline?
The InChIKey is RLAQUROULJMGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S3/c1-3-20-13-9-14(21-4-2)11-16(10-13)22(18,19)15-7-5-12(17)6-8-15/h5-11H,3-4,17H2,1-2H3.
What are the key properties of 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline?
4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline has a molecular weight of 353.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline is sourced from PubChem (CID 23451836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).