4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide

C18H18N2O4S — CID 18386118

IUPAC4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
SMILESCC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(N)c2)C1=O
InChIInChI=1S/C18H18N2O4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,19H2,1-2H3,(H2,20,22,23)
InChIKeyXQTYWFDRPFGTAD-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.16
Rot. Bonds3

About 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide

4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide (PubChem CID 18386118) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
PubChem CID18386118
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
SMILESCC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(N)c2)C1=O
InChIInChI=1S/C18H18N2O4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,19H2,1-2H3,(H2,20,22,23)
InChIKeyXQTYWFDRPFGTAD-UHFFFAOYSA-N
XLogP2.16
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide (CID 18386118) is 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide is CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(N)c2)C1=O.
What is the InChIKey of 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
The InChIKey is XQTYWFDRPFGTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,19H2,1-2H3,(H2,20,22,23).
What are the key properties of 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide is sourced from PubChem (CID 18386118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).