2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

C15H20N2O2S — CID 62474218

IUPAC2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1cc(CNc2ccccc2S(C)(=O)=O)c(C)n1C
InChIInChI=1S/C15H20N2O2S/c1-11-9-13(12(2)17(11)3)10-16-14-7-5-6-8-15(14)20(4,18)19/h5-9,16H,10H2,1-4H3
InChIKeyXBVHXYQHFNNBIN-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.66
Rot. Bonds4

About 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (PubChem CID 62474218) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
PubChem CID62474218
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1cc(CNc2ccccc2S(C)(=O)=O)c(C)n1C
InChIInChI=1S/C15H20N2O2S/c1-11-9-13(12(2)17(11)3)10-16-14-7-5-6-8-15(14)20(4,18)19/h5-9,16H,10H2,1-4H3
InChIKeyXBVHXYQHFNNBIN-UHFFFAOYSA-N
XLogP2.66
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (CID 62474218) is 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is Cc1cc(CNc2ccccc2S(C)(=O)=O)c(C)n1C.
What is the InChIKey of 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The InChIKey is XBVHXYQHFNNBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11-9-13(12(2)17(11)3)10-16-14-7-5-6-8-15(14)20(4,18)19/h5-9,16H,10H2,1-4H3.
What are the key properties of 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline has a molecular weight of 292.40 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 2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 62474218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).