N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide

C20H23F3N2O4S — CID 70818318

IUPACN-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide
SMILESCc1cc(-c2ccc(OC[C@H]3CC(F)(F)CC[C@@H]3NS(=O)(=O)C3CC3)cc2F)no1
InChIInChI=1S/C20H23F3N2O4S/c1-12-8-19(24-29-12)16-5-2-14(9-17(16)21)28-11-13-10-20(22,23)7-6-18(13)25-30(26,27)15-3-4-15/h2,5,8-9,13,15,18,25H,3-4,6-7,10-11H2,1H3/t13-,18+/m1/s1
InChIKeyIFLGGQSFXRVTBV-ACJLOTCBSA-N
MW444.48 g/mol
LogP4.05
Rot. Bonds7

About N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide

N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide (PubChem CID 70818318) has the molecular formula C20H23F3N2O4S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide
PubChem CID70818318
Molecular FormulaC20H23F3N2O4S
Molecular Weight444.48 g/mol
Exact Mass444.13
IUPAC NameN-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide
SMILESCc1cc(-c2ccc(OC[C@H]3CC(F)(F)CC[C@@H]3NS(=O)(=O)C3CC3)cc2F)no1
InChIInChI=1S/C20H23F3N2O4S/c1-12-8-19(24-29-12)16-5-2-14(9-17(16)21)28-11-13-10-20(22,23)7-6-18(13)25-30(26,27)15-3-4-15/h2,5,8-9,13,15,18,25H,3-4,6-7,10-11H2,1H3/t13-,18+/m1/s1
InChIKeyIFLGGQSFXRVTBV-ACJLOTCBSA-N
XLogP4.05
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide?
The IUPAC name of N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide (CID 70818318) is N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide is Cc1cc(-c2ccc(OC[C@H]3CC(F)(F)CC[C@@H]3NS(=O)(=O)C3CC3)cc2F)no1.
What is the InChIKey of N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide?
The InChIKey is IFLGGQSFXRVTBV-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H23F3N2O4S/c1-12-8-19(24-29-12)16-5-2-14(9-17(16)21)28-11-13-10-20(22,23)7-6-18(13)25-30(26,27)15-3-4-15/h2,5,8-9,13,15,18,25H,3-4,6-7,10-11H2,1H3/t13-,18+/m1/s1.
What are the key properties of N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide?
N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide has a molecular weight of 444.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-4,4-difluoro-2-[[3-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide is sourced from PubChem (CID 70818318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).