4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline

C13H17NO3S — CID 134455867

IUPAC4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline
SMILESCC1(C)C=CC(c2ccc(N)c(S(C)(=O)=O)c2)O1
InChIInChI=1S/C13H17NO3S/c1-13(2)7-6-11(17-13)9-4-5-10(14)12(8-9)18(3,15)16/h4-8,11H,14H2,1-3H3
InChIKeyIDALQUJEDPIWQJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.08
Rot. Bonds2

About 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline

4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline (PubChem CID 134455867) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline.

Molecular Properties

Compound Name4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline
PubChem CID134455867
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline
SMILESCC1(C)C=CC(c2ccc(N)c(S(C)(=O)=O)c2)O1
InChIInChI=1S/C13H17NO3S/c1-13(2)7-6-11(17-13)9-4-5-10(14)12(8-9)18(3,15)16/h4-8,11H,14H2,1-3H3
InChIKeyIDALQUJEDPIWQJ-UHFFFAOYSA-N
XLogP2.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline?
The IUPAC name of 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline (CID 134455867) is 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline.
What is the SMILES notation for 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline?
The canonical SMILES for 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline is CC1(C)C=CC(c2ccc(N)c(S(C)(=O)=O)c2)O1.
What is the InChIKey of 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline?
The InChIKey is IDALQUJEDPIWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2)7-6-11(17-13)9-4-5-10(14)12(8-9)18(3,15)16/h4-8,11H,14H2,1-3H3.
What are the key properties of 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline?
4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline has a molecular weight of 267.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-2H-furan-2-yl)-2-methylsulfonylaniline is sourced from PubChem (CID 134455867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).