1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine

C12H14N2O3S — CID 43382625

IUPAC1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCc2ccco2)c(N)c1
InChIInChI=1S/C12H14N2O3S/c1-18(15,16)10-4-5-12(11(13)7-10)14-8-9-3-2-6-17-9/h2-7,14H,8,13H2,1H3
InChIKeyGAZNVURQLSVVSZ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.88
Rot. Bonds4

About 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 43382625) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID43382625
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCc2ccco2)c(N)c1
InChIInChI=1S/C12H14N2O3S/c1-18(15,16)10-4-5-12(11(13)7-10)14-8-9-3-2-6-17-9/h2-7,14H,8,13H2,1H3
InChIKeyGAZNVURQLSVVSZ-UHFFFAOYSA-N
XLogP1.88
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(furan-2-ylmethyl)-4-methylbenzene-1,2-diamine
CID 43349415
N-(furan-2-ylmethyl)-4-methylsulfonylaniline
CID 3511468
3-(furan-2-ylmethylamino)-2-methylbenzenesulfonamide
CID 54867068
1-[3-(furan-2-ylmethylamino)-4-methylsulfonylphenyl]ethanone
CID 133462511
4-N-(furan-2-ylmethyl)-2,5-dimethylbenzene-1,4-diamine
CID 91672017
4-fluoro-1-N-(furan-2-ylmethyl)-5-methylbenzene-1,2-diamine
CID 103589771
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
N-(furan-2-ylmethyl)-1-(4-methylsulfonylphenyl)ethanamine
CID 16774640
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid
CID 54413007
1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 79756350
N-(furan-2-ylmethyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771277

Frequently Asked Questions

What is the IUPAC name of 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine (CID 43382625) is 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine is CS(=O)(=O)c1ccc(NCc2ccco2)c(N)c1.
What is the InChIKey of 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is GAZNVURQLSVVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-18(15,16)10-4-5-12(11(13)7-10)14-8-9-3-2-6-17-9/h2-7,14H,8,13H2,1H3.
What are the key properties of 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 266.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 43382625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).