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

C18H16ClNO4S — CID 142769920

IUPAC4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide
SMILESCC1(C)OC(c2ccc(Cl)cc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C18H16ClNO4S/c1-18(2)17(21)15(11-5-9-14(10-6-11)25(20,22)23)16(24-18)12-3-7-13(19)8-4-12/h3-10H,1-2H3,(H2,20,22,23)
InChIKeyVUTPKYRGIJXNPX-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.23
Rot. Bonds3

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

4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide (PubChem CID 142769920) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide
PubChem CID142769920
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide
SMILESCC1(C)OC(c2ccc(Cl)cc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C18H16ClNO4S/c1-18(2)17(21)15(11-5-9-14(10-6-11)25(20,22)23)16(24-18)12-3-7-13(19)8-4-12/h3-10H,1-2H3,(H2,20,22,23)
InChIKeyVUTPKYRGIJXNPX-UHFFFAOYSA-N
XLogP3.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5,5-dimethyl-4-oxo-2-phenylfuran-3-yl)benzenesulfonamide
CID 142769907
4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386118
4-[3-(3-fluorofuran-2-yl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18385915
4-[3-(furan-2-yl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 11163395
5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one
CID 18385636
5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
CID 142769918
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
CID 18386162
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
2-chloro-4-[3-(3-chlorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386126
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
CID 18386031
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide (CID 142769920) is 4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide is CC1(C)OC(c2ccc(Cl)cc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide?
The InChIKey is VUTPKYRGIJXNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-18(2)17(21)15(11-5-9-14(10-6-11)25(20,22)23)16(24-18)12-3-7-13(19)8-4-12/h3-10H,1-2H3,(H2,20,22,23).
What are the key properties of 4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide?
4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide has a molecular weight of 377.85 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide is sourced from PubChem (CID 142769920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).