(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide

C20H23FN2O5S — CID 125063555

IUPAC(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N(c1cccc(F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23FN2O5S/c1-13(15-7-8-18-19(11-15)28-10-9-27-18)22-20(24)14(2)23(29(3,25)26)17-6-4-5-16(21)12-17/h4-8,11-14H,9-10H2,1-3H3,(H,22,24)/t13-,14+/m1/s1
InChIKeyPJSICUVVBRBNPZ-KGLIPLIRSA-N
MW422.48 g/mol
LogP2.63
Rot. Bonds6

About (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide

(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 125063555) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID125063555
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N(c1cccc(F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23FN2O5S/c1-13(15-7-8-18-19(11-15)28-10-9-27-18)22-20(24)14(2)23(29(3,25)26)17-6-4-5-16(21)12-17/h4-8,11-14H,9-10H2,1-3H3,(H,22,24)/t13-,14+/m1/s1
InChIKeyPJSICUVVBRBNPZ-KGLIPLIRSA-N
XLogP2.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 125063135
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
(2R)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 99132688
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 125076618
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 43905709
N-butan-2-yl-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 53288474
(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 92802501
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 92684693
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132793
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125044125
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide (CID 125063555) is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide is C[C@@H](NC(=O)[C@H](C)N(c1cccc(F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is PJSICUVVBRBNPZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-13(15-7-8-18-19(11-15)28-10-9-27-18)22-20(24)14(2)23(29(3,25)26)17-6-4-5-16(21)12-17/h4-8,11-14H,9-10H2,1-3H3,(H,22,24)/t13-,14+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 422.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125063555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).