3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline

C12H13NO2S2 — CID 54861617

IUPAC3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(NCc2ccsc2)c1
InChIInChI=1S/C12H13NO2S2/c1-17(14,15)12-4-2-3-11(7-12)13-8-10-5-6-16-9-10/h2-7,9,13H,8H2,1H3
InChIKeyPQFAGKQIXUNJHS-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.76
Rot. Bonds4

About 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline

3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline (PubChem CID 54861617) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
PubChem CID54861617
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(NCc2ccsc2)c1
InChIInChI=1S/C12H13NO2S2/c1-17(14,15)12-4-2-3-11(7-12)13-8-10-5-6-16-9-10/h2-7,9,13H,8H2,1H3
InChIKeyPQFAGKQIXUNJHS-UHFFFAOYSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
CID 54861574
3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759833
N,2-dimethyl-5-(thiophen-3-ylmethylamino)benzenesulfonamide
CID 43717517
4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline
CID 54954134

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline (CID 54861617) is 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline is CS(=O)(=O)c1cccc(NCc2ccsc2)c1.
What is the InChIKey of 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is PQFAGKQIXUNJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-17(14,15)12-4-2-3-11(7-12)13-8-10-5-6-16-9-10/h2-7,9,13H,8H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline?
3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 267.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 54861617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).