4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline

C13H15NO2S2 — CID 54954134

IUPAC4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCc2ccsc2)cc1
InChIInChI=1S/C13H15NO2S2/c1-18(15,16)13-4-2-12(3-5-13)14-8-6-11-7-9-17-10-11/h2-5,7,9-10,14H,6,8H2,1H3
InChIKeyKVWYDLZXOPBYKQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.81
Rot. Bonds5

About 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline

4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline (PubChem CID 54954134) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline
PubChem CID54954134
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCc2ccsc2)cc1
InChIInChI=1S/C13H15NO2S2/c1-18(15,16)13-4-2-12(3-5-13)14-8-6-11-7-9-17-10-11/h2-5,7,9-10,14H,6,8H2,1H3
InChIKeyKVWYDLZXOPBYKQ-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
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4-methylsulfonyl-N-nonylaniline
CID 43129285
2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
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4-(ethylamino)-N-(2-thiophen-3-ylethyl)benzamide
CID 62173994
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline?
The IUPAC name of 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline (CID 54954134) is 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline?
The canonical SMILES for 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline is CS(=O)(=O)c1ccc(NCCc2ccsc2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline?
The InChIKey is KVWYDLZXOPBYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-18(15,16)13-4-2-12(3-5-13)14-8-6-11-7-9-17-10-11/h2-5,7,9-10,14H,6,8H2,1H3.
What are the key properties of 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline?
4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline has a molecular weight of 281.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline is sourced from PubChem (CID 54954134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).