3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline

C13H15NO2S2 — CID 81192139

IUPAC3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCc1ccsc1
InChIInChI=1S/C13H15NO2S2/c1-10-8-12(14)2-3-13(10)18(15,16)7-5-11-4-6-17-9-11/h2-4,6,8-9H,5,7,14H2,1H3
InChIKeyBORFEFQCNLBJIP-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.66
Rot. Bonds4

About 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline

3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline (PubChem CID 81192139) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline
PubChem CID81192139
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCc1ccsc1
InChIInChI=1S/C13H15NO2S2/c1-10-8-12(14)2-3-13(10)18(15,16)7-5-11-4-6-17-9-11/h2-4,6,8-9H,5,7,14H2,1H3
InChIKeyBORFEFQCNLBJIP-UHFFFAOYSA-N
XLogP2.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.66
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

3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline
CID 81182928
4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline
CID 81202226
5-amino-2-methyl-N-(1-thiophen-3-ylpropan-2-yl)benzenesulfonamide
CID 61474831
5-amino-4-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 114625464
4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 81193314
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649
3-methyl-4-(2-phenoxyethylsulfonyl)aniline
CID 81191636
3-amino-4-fluoro-2,6-dimethyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 107325755
4-amino-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43527986

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline?
The IUPAC name of 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline (CID 81192139) is 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline.
What is the SMILES notation for 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline?
The canonical SMILES for 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline is Cc1cc(N)ccc1S(=O)(=O)CCc1ccsc1.
What is the InChIKey of 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline?
The InChIKey is BORFEFQCNLBJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-10-8-12(14)2-3-13(10)18(15,16)7-5-11-4-6-17-9-11/h2-4,6,8-9H,5,7,14H2,1H3.
What are the key properties of 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline?
3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline has a molecular weight of 281.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline is sourced from PubChem (CID 81192139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).