(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C18H22FNO5S — CID 135062501

IUPAC(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)C2(F)CC2S(=O)(=O)c2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C18H22FNO5S/c1-11(2)14-17(3,4)25-16(22)20(14)15(21)18(19)10-13(18)26(23,24)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13?,14-,18?/m0/s1
InChIKeyNWTXYIQCZGVXHF-FVRSWCFKSA-N
MW383.44 g/mol
LogP2.72
Rot. Bonds4

About (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 135062501) has the molecular formula C18H22FNO5S and a molecular weight of 383.44 g/mol. Its IUPAC name is (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID135062501
Molecular FormulaC18H22FNO5S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)C2(F)CC2S(=O)(=O)c2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C18H22FNO5S/c1-11(2)14-17(3,4)25-16(22)20(14)15(21)18(19)10-13(18)26(23,24)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13?,14-,18?/m0/s1
InChIKeyNWTXYIQCZGVXHF-FVRSWCFKSA-N
XLogP2.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979798
tert-butyl (4S)-4-[(S)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979799
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772611
Tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 66815419
tert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 66815643
(S)-4-[2-(4-fluoro-phenylsulfonyl)-ethyl]-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 67177216
Tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67177218
3-[4,4-Bis(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 102326065
(4S)-3-[(2R,3S)-2-methyl-3-phenylsulfanylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13508715
(4S)-3-[(2S,3S)-2-methyl-3-phenylsulfanylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13508716
(4S)-3-[(2R,3R)-2-methyl-3-phenylsulfanylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13508717
(4S)-3-[(2S,3R)-2-methyl-3-phenylsulfanylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13508718

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 135062501) is (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C(=O)C2(F)CC2S(=O)(=O)c2ccccc2)C(=O)OC1(C)C.
What is the InChIKey of (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NWTXYIQCZGVXHF-FVRSWCFKSA-N. The full InChI is InChI=1S/C18H22FNO5S/c1-11(2)14-17(3,4)25-16(22)20(14)15(21)18(19)10-13(18)26(23,24)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13?,14-,18?/m0/s1.
What are the key properties of (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 383.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135062501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).