1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone

C22H24FNO4S — CID 53384093

IUPAC1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H24FNO4S/c1-15-6-12-18(13-7-15)29(26,27)24-19-4-2-3-5-21(19)28-22(24)14-20(25)16-8-10-17(23)11-9-16/h6-13,19,21-22H,2-5,14H2,1H3/t19?,21?,22-/m0/s1
InChIKeyUNPAQNBHMGZKAF-VTLFHKLASA-N
MW417.50 g/mol
LogP4.07
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone

1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone (PubChem CID 53384093) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone
PubChem CID53384093
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H24FNO4S/c1-15-6-12-18(13-7-15)29(26,27)24-19-4-2-3-5-21(19)28-22(24)14-20(25)16-8-10-17(23)11-9-16/h6-13,19,21-22H,2-5,14H2,1H3/t19?,21?,22-/m0/s1
InChIKeyUNPAQNBHMGZKAF-VTLFHKLASA-N
XLogP4.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone (CID 53384093) is 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone is Cc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone?
The InChIKey is UNPAQNBHMGZKAF-VTLFHKLASA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-15-6-12-18(13-7-15)29(26,27)24-19-4-2-3-5-21(19)28-22(24)14-20(25)16-8-10-17(23)11-9-16/h6-13,19,21-22H,2-5,14H2,1H3/t19?,21?,22-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone?
1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone has a molecular weight of 417.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]ethanone is sourced from PubChem (CID 53384093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).