N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C18H22F2N2O3S — CID 118513488

IUPACN-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nocc1C(=O)C[C@](C)(NS(=O)C(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N2O3S/c1-11-13(10-25-21-11)16(23)9-18(5,22-26(24)17(2,3)4)14-7-6-12(19)8-15(14)20/h6-8,10,22H,9H2,1-5H3/t18-,26?/m0/s1
InChIKeyGCHCZFFNLYKNOK-MDYZWHIJSA-N
MW384.45 g/mol
LogP3.80
Rot. Bonds6

About N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118513488) has the molecular formula C18H22F2N2O3S and a molecular weight of 384.45 g/mol. Its IUPAC name is N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID118513488
Molecular FormulaC18H22F2N2O3S
Molecular Weight384.45 g/mol
Exact Mass384.13
IUPAC NameN-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nocc1C(=O)C[C@](C)(NS(=O)C(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N2O3S/c1-11-13(10-25-21-11)16(23)9-18(5,22-26(24)17(2,3)4)14-7-6-12(19)8-15(14)20/h6-8,10,22H,9H2,1-5H3/t18-,26?/m0/s1
InChIKeyGCHCZFFNLYKNOK-MDYZWHIJSA-N
XLogP3.80
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 118513488) is N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is Cc1nocc1C(=O)C[C@](C)(NS(=O)C(C)(C)C)c1ccc(F)cc1F.
What is the InChIKey of N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is GCHCZFFNLYKNOK-MDYZWHIJSA-N. The full InChI is InChI=1S/C18H22F2N2O3S/c1-11-13(10-25-21-11)16(23)9-18(5,22-26(24)17(2,3)4)14-7-6-12(19)8-15(14)20/h6-8,10,22H,9H2,1-5H3/t18-,26?/m0/s1.
What are the key properties of N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 384.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118513488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).