N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline

C14H17FN2O2S — CID 66410951

IUPACN-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCCn1cccc1CNc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C14H17FN2O2S/c1-3-17-8-4-5-11(17)10-16-14-9-12(20(2,18)19)6-7-13(14)15/h4-9,16H,3,10H2,1-2H3
InChIKeyRAWLKEMLLCCRNV-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.66
Rot. Bonds5

About N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline

N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline (PubChem CID 66410951) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
PubChem CID66410951
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC NameN-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCCn1cccc1CNc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C14H17FN2O2S/c1-3-17-8-4-5-11(17)10-16-14-9-12(20(2,18)19)6-7-13(14)15/h4-9,16H,3,10H2,1-2H3
InChIKeyRAWLKEMLLCCRNV-UHFFFAOYSA-N
XLogP2.66
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline (CID 66410951) is N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline is CCn1cccc1CNc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The InChIKey is RAWLKEMLLCCRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-3-17-8-4-5-11(17)10-16-14-9-12(20(2,18)19)6-7-13(14)15/h4-9,16H,3,10H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline has a molecular weight of 296.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 66410951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).