2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline

C14H15NO2S2 — CID 61244889

IUPAC2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline
SMILESCc1cccc(Sc2ccc(S(C)(=O)=O)cc2N)c1
InChIInChI=1S/C14H15NO2S2/c1-10-4-3-5-11(8-10)18-14-7-6-12(9-13(14)15)19(2,16)17/h3-9H,15H2,1-2H3
InChIKeyNEBCFSLHJLZHMR-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.13
Rot. Bonds3

About 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline

2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline (PubChem CID 61244889) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline
PubChem CID61244889
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline
SMILESCc1cccc(Sc2ccc(S(C)(=O)=O)cc2N)c1
InChIInChI=1S/C14H15NO2S2/c1-10-4-3-5-11(8-10)18-14-7-6-12(9-13(14)15)19(2,16)17/h3-9H,15H2,1-2H3
InChIKeyNEBCFSLHJLZHMR-UHFFFAOYSA-N
XLogP3.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.13
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

2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448247
2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 63538392
3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide
CID 43331004
2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448248
3-amino-N-ethyl-4-(3-methylphenyl)sulfanylbenzamide
CID 83000084
3-amino-N,N-dimethyl-4-(4-methylphenyl)sulfanylbenzenesulfonamide
CID 43341153
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
[2-bromo-6-(3-methylphenyl)sulfanylphenyl]methanamine
CID 114884661
3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55129605
5-(3-methylphenyl)sulfanylquinolin-8-amine
CID 61244888
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722
isocyanic acid;1-methyl-3-methylsulfonylbenzene
CID 159682691

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline?
The IUPAC name of 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline (CID 61244889) is 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline.
What is the SMILES notation for 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline?
The canonical SMILES for 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline is Cc1cccc(Sc2ccc(S(C)(=O)=O)cc2N)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline?
The InChIKey is NEBCFSLHJLZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-10-4-3-5-11(8-10)18-14-7-6-12(9-13(14)15)19(2,16)17/h3-9H,15H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline?
2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline has a molecular weight of 293.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline is sourced from PubChem (CID 61244889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).