N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide

C20H31F2NO3S — CID 138474184

IUPACN-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)C(F)(F)C[C@H]1CC[C@H](OCc2ccccc2)CO1
InChIInChI=1S/C20H31F2NO3S/c1-15(23-27(24)19(2,3)4)20(21,22)12-17-10-11-18(14-26-17)25-13-16-8-6-5-7-9-16/h5-9,15,17-18,23H,10-14H2,1-4H3/t15-,17+,18-,27?/m0/s1
InChIKeyQFHAQXQWMYMWLD-RHBACYBJSA-N
MW403.54 g/mol
LogP4.22
Rot. Bonds8

About N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 138474184) has the molecular formula C20H31F2NO3S and a molecular weight of 403.54 g/mol. Its IUPAC name is N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID138474184
Molecular FormulaC20H31F2NO3S
Molecular Weight403.54 g/mol
Exact Mass403.20
IUPAC NameN-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)C(F)(F)C[C@H]1CC[C@H](OCc2ccccc2)CO1
InChIInChI=1S/C20H31F2NO3S/c1-15(23-27(24)19(2,3)4)20(21,22)12-17-10-11-18(14-26-17)25-13-16-8-6-5-7-9-16/h5-9,15,17-18,23H,10-14H2,1-4H3/t15-,17+,18-,27?/m0/s1
InChIKeyQFHAQXQWMYMWLD-RHBACYBJSA-N
XLogP4.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide 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 N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide (CID 138474184) is N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide is C[C@H](NS(=O)C(C)(C)C)C(F)(F)C[C@H]1CC[C@H](OCc2ccccc2)CO1.
What is the InChIKey of N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is QFHAQXQWMYMWLD-RHBACYBJSA-N. The full InChI is InChI=1S/C20H31F2NO3S/c1-15(23-27(24)19(2,3)4)20(21,22)12-17-10-11-18(14-26-17)25-13-16-8-6-5-7-9-16/h5-9,15,17-18,23H,10-14H2,1-4H3/t15-,17+,18-,27?/m0/s1.
What are the key properties of N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 403.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-difluoro-4-[(2R,5S)-5-phenylmethoxyoxan-2-yl]butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 138474184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).