N-(furan-2-ylmethyl)-4-methylsulfonylaniline

C12H13NO3S — CID 3511468

IUPACN-(furan-2-ylmethyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCc2ccco2)cc1
InChIInChI=1S/C12H13NO3S/c1-17(14,15)12-6-4-10(5-7-12)13-9-11-3-2-8-16-11/h2-8,13H,9H2,1H3
InChIKeyGAADMFFCESVXRX-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.30
Rot. Bonds4

About N-(furan-2-ylmethyl)-4-methylsulfonylaniline

N-(furan-2-ylmethyl)-4-methylsulfonylaniline (PubChem CID 3511468) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-methylsulfonylaniline
PubChem CID3511468
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC NameN-(furan-2-ylmethyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCc2ccco2)cc1
InChIInChI=1S/C12H13NO3S/c1-17(14,15)12-6-4-10(5-7-12)13-9-11-3-2-8-16-11/h2-8,13H,9H2,1H3
InChIKeyGAADMFFCESVXRX-UHFFFAOYSA-N
XLogP2.30
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
CID 43427557
N-[4-(furan-2-ylmethylamino)phenyl]ethanesulfonamide
CID 54866288
1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382625
4-fluoro-N-[4-(furan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981847
N-(furan-2-ylmethyl)-1-(4-methylsulfonylphenyl)ethanamine
CID 16774640
N-(furan-2-ylmethyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771277
2-(furan-2-ylmethylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60901127
3-(furan-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 43688507
2-[4-(furan-2-ylmethylamino)phenyl]-N-methylacetamide
CID 43713977
2-amino-4-(furan-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 80646286
1-[4-(furan-2-ylmethylamino)phenyl]-3-phenylurea
CID 112981834
4-fluoro-N-[5-(furan-2-ylmethylamino)-2-pyridinyl]benzenesulfonamide
CID 113026312

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-methylsulfonylaniline?
The IUPAC name of N-(furan-2-ylmethyl)-4-methylsulfonylaniline (CID 3511468) is N-(furan-2-ylmethyl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-methylsulfonylaniline?
The canonical SMILES for N-(furan-2-ylmethyl)-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NCc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-methylsulfonylaniline?
The InChIKey is GAADMFFCESVXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-17(14,15)12-6-4-10(5-7-12)13-9-11-3-2-8-16-11/h2-8,13H,9H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-4-methylsulfonylaniline?
N-(furan-2-ylmethyl)-4-methylsulfonylaniline has a molecular weight of 251.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-methylsulfonylaniline is sourced from PubChem (CID 3511468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).