4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

C17H21FN2O3S — CID 95079293

IUPAC4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H21FN2O3S/c1-12-17(13(2)23-19-12)24(21,22)20-10-5-3-4-9-16(20)14-7-6-8-15(18)11-14/h6-8,11,16H,3-5,9-10H2,1-2H3/t16-/m1/s1
InChIKeyQISWGROBGZWSJG-MRXNPFEDSA-N
MW352.43 g/mol
LogP3.74
Rot. Bonds3

About 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 95079293) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID95079293
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Name4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H21FN2O3S/c1-12-17(13(2)23-19-12)24(21,22)20-10-5-3-4-9-16(20)14-7-6-8-15(18)11-14/h6-8,11,16H,3-5,9-10H2,1-2H3/t16-/m1/s1
InChIKeyQISWGROBGZWSJG-MRXNPFEDSA-N
XLogP3.74
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 53096247
3,5-dimethyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)sulfonyl-1,2-oxazole
CID 24525746
3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole
CID 75461129
3,5-dimethyl-4-[(2S)-2-thiophen-2-ylazepan-1-yl]sulfonyl-1,2-oxazole
CID 93076643
(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072812
3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94159158
3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94638176
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 56728123
4-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 92894200

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 95079293) is 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is QISWGROBGZWSJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-12-17(13(2)23-19-12)24(21,22)20-10-5-3-4-9-16(20)14-7-6-8-15(18)11-14/h6-8,11,16H,3-5,9-10H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 352.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 95079293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).