1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone

C18H21NO4S — CID 102598590

IUPAC1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
SMILESCC(=O)C1C=CN(S(=O)(=O)c2ccc(C)cc2)C2C(C)=C(C)OC12
InChIInChI=1S/C18H21NO4S/c1-11-5-7-15(8-6-11)24(21,22)19-10-9-16(13(3)20)18-17(19)12(2)14(4)23-18/h5-10,16-18H,1-4H3
InChIKeyQQGSPLSCIGKTDP-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.78
Rot. Bonds3

About 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone

1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone (PubChem CID 102598590) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
PubChem CID102598590
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
SMILESCC(=O)C1C=CN(S(=O)(=O)c2ccc(C)cc2)C2C(C)=C(C)OC12
InChIInChI=1S/C18H21NO4S/c1-11-5-7-15(8-6-11)24(21,22)19-10-9-16(13(3)20)18-17(19)12(2)14(4)23-18/h5-10,16-18H,1-4H3
InChIKeyQQGSPLSCIGKTDP-UHFFFAOYSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone with MolForge

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Related Compounds

1-[2-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
CID 46201594
1-[4-(4-Methylphenyl)sulfonylmorpholin-2-yl]propan-2-one
CID 101224914
1-[2,5,7a-Trimethyl-4-(4-methylphenyl)sulfonyl-3a,7-dihydrofuro[3,2-b]pyridin-7-yl]ethanone
CID 101556525
1-[5,7a-Dimethyl-4-(4-methylphenyl)sulfonyl-3a,5-dihydrofuro[3,2-b]pyridin-7-yl]ethanone
CID 101507586
1-[2,3,7-Trimethyl-4-(4-methylphenyl)sulfonyl-3a,7a-dihydrofuro[3,2-b]pyridin-7-yl]ethanone
CID 101507588
1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
CID 102598588
1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
CID 102598589

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
The IUPAC name of 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone (CID 102598590) is 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone.
What is the SMILES notation for 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
The canonical SMILES for 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone is CC(=O)C1C=CN(S(=O)(=O)c2ccc(C)cc2)C2C(C)=C(C)OC12.
What is the InChIKey of 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
The InChIKey is QQGSPLSCIGKTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-5-7-15(8-6-11)24(21,22)19-10-9-16(13(3)20)18-17(19)12(2)14(4)23-18/h5-10,16-18H,1-4H3.
What are the key properties of 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone is sourced from PubChem (CID 102598590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).