(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide

C18H18F2N2O5S — CID 92802501

IUPAC(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
SMILESC[C@H](C(=O)Nc1c(F)cccc1F)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C18H18F2N2O5S/c1-11(18(23)21-17-13(19)4-3-5-14(17)20)22(28(2,24)25)12-6-7-15-16(10-12)27-9-8-26-15/h3-7,10-11H,8-9H2,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyHFGICRCOUYLOGT-LLVKDONJSA-N
MW412.41 g/mol
LogP2.53
Rot. Bonds5

About (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide

(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide (PubChem CID 92802501) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
PubChem CID92802501
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
SMILESC[C@H](C(=O)Nc1c(F)cccc1F)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C18H18F2N2O5S/c1-11(18(23)21-17-13(19)4-3-5-14(17)20)22(28(2,24)25)12-6-7-15-16(10-12)27-9-8-26-15/h3-7,10-11H,8-9H2,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyHFGICRCOUYLOGT-LLVKDONJSA-N
XLogP2.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 42561501
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-pyridin-3-ylpropanamide
CID 42561651
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2226509
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 125063555
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide
CID 125065570
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 94862607
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100561196
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 99644767
N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21173459
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide?
The IUPAC name of (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide (CID 92802501) is (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide.
What is the SMILES notation for (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide?
The canonical SMILES for (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide is C[C@H](C(=O)Nc1c(F)cccc1F)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide?
The InChIKey is HFGICRCOUYLOGT-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c1-11(18(23)21-17-13(19)4-3-5-14(17)20)22(28(2,24)25)12-6-7-15-16(10-12)27-9-8-26-15/h3-7,10-11H,8-9H2,1-2H3,(H,21,23)/t11-/m1/s1.
What are the key properties of (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide?
(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide has a molecular weight of 412.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide is sourced from PubChem (CID 92802501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).