2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H21FN2O5S2 — CID 2068269

IUPAC2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1
InChIInChI=1S/C22H21FN2O5S2/c23-16-10-8-15(9-11-16)20-25-21(32(27,28)18-6-2-1-3-7-18)22(30-20)31-14-19(26)24-13-17-5-4-12-29-17/h1-3,6-11,17H,4-5,12-14H2,(H,24,26)/t17-/m1/s1
InChIKeyTWYIRKAKKIDFNP-QGZVFWFLSA-N
MW476.55 g/mol
LogP3.70
Rot. Bonds8

About 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 2068269) has the molecular formula C22H21FN2O5S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID2068269
Molecular FormulaC22H21FN2O5S2
Molecular Weight476.55 g/mol
Exact Mass476.09
IUPAC Name2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1
InChIInChI=1S/C22H21FN2O5S2/c23-16-10-8-15(9-11-16)20-25-21(32(27,28)18-6-2-1-3-7-18)22(30-20)31-14-19(26)24-13-17-5-4-12-29-17/h1-3,6-11,17H,4-5,12-14H2,(H,24,26)/t17-/m1/s1
InChIKeyTWYIRKAKKIDFNP-QGZVFWFLSA-N
XLogP3.70
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(benzenesulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4605621
2-[[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41239088
2-[[4-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2068282
2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-oxazol-5-amine
CID 18824850
2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide
CID 4087670
4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazol-5-amine
CID 51664429
4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-oxazol-5-amine
CID 18827051
N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3178254
2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51467200
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3226702
2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51408170
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8019525

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 2068269) is 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is TWYIRKAKKIDFNP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21FN2O5S2/c23-16-10-8-15(9-11-16)20-25-21(32(27,28)18-6-2-1-3-7-18)22(30-20)31-14-19(26)24-13-17-5-4-12-29-17/h1-3,6-11,17H,4-5,12-14H2,(H,24,26)/t17-/m1/s1.
What are the key properties of 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 476.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 2068269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).