4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline

C13H14INO3S — CID 43782384

IUPAC4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(I)o2)cc1
InChIInChI=1S/C13H14INO3S/c1-2-19(16,17)12-6-3-10(4-7-12)15-9-11-5-8-13(14)18-11/h3-8,15H,2,9H2,1H3
InChIKeyNJLAXTOYBZGXIC-UHFFFAOYSA-N
MW391.23 g/mol
LogP3.29
Rot. Bonds5

About 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline

4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline (PubChem CID 43782384) has the molecular formula C13H14INO3S and a molecular weight of 391.23 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline
PubChem CID43782384
Molecular FormulaC13H14INO3S
Molecular Weight391.23 g/mol
Exact Mass390.97
IUPAC Name4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(I)o2)cc1
InChIInChI=1S/C13H14INO3S/c1-2-19(16,17)12-6-3-10(4-7-12)15-9-11-5-8-13(14)18-11/h3-8,15H,2,9H2,1H3
InChIKeyNJLAXTOYBZGXIC-UHFFFAOYSA-N
XLogP3.29
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-4-propylsulfonylaniline
CID 62524394
N-[(5-iodofuran-2-yl)methyl]-4-phenylaniline
CID 43785167
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-ethylsulfonylaniline
CID 103764564
3,4-difluoro-N-[(5-iodofuran-2-yl)methyl]aniline
CID 43761592
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
2-iodo-5-[[3-(sulfamoylamino)anilino]methyl]furan
CID 43790228
N-methyl-4-[(5-methylfuran-2-yl)methylamino]benzenesulfonamide
CID 43742503
N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline
CID 43689671
N-[4-[(5-bromofuran-2-yl)methylamino]phenyl]ethanesulfonamide
CID 60931388
5-[(5-iodofuran-2-yl)methylamino]-2-methylisoindole-1,3-dione
CID 43759033
2-[(4-ethylsulfonylanilino)methyl]thiophen-3-amine
CID 66385944
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline?
The IUPAC name of 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline (CID 43782384) is 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline is CCS(=O)(=O)c1ccc(NCc2ccc(I)o2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline?
The InChIKey is NJLAXTOYBZGXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3S/c1-2-19(16,17)12-6-3-10(4-7-12)15-9-11-5-8-13(14)18-11/h3-8,15H,2,9H2,1H3.
What are the key properties of 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline?
4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline has a molecular weight of 391.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[(5-iodofuran-2-yl)methyl]aniline is sourced from PubChem (CID 43782384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).