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

C21H26N2O5S — CID 125065570

IUPAC(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide
SMILESC[C@@H](CNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-15(17-7-5-4-6-8-17)14-22-21(24)16(2)23(29(3,25)26)18-9-10-19-20(13-18)28-12-11-27-19/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyUPDLRNWSVACJTP-HOTGVXAUSA-N
MW418.52 g/mol
LogP2.53
Rot. Bonds7

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

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide (PubChem CID 125065570) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide
PubChem CID125065570
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide
SMILESC[C@@H](CNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-15(17-7-5-4-6-8-17)14-22-21(24)16(2)23(29(3,25)26)18-9-10-19-20(13-18)28-12-11-27-19/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyUPDLRNWSVACJTP-HOTGVXAUSA-N
XLogP2.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2-phenylpropyl)acetamide
CID 133229153
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]propanamide
CID 125064726
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]propanamide
CID 125057687
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide
CID 93172718
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2-phenylpropyl)acetamide
CID 133229151
(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 92802501
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 99644767
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 94862607
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-pyridin-3-ylpropanamide
CID 42561651

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide?
The IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide (CID 125065570) is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide.
What is the SMILES notation for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide?
The canonical SMILES for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide is C[C@@H](CNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide?
The InChIKey is UPDLRNWSVACJTP-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(17-7-5-4-6-8-17)14-22-21(24)16(2)23(29(3,25)26)18-9-10-19-20(13-18)28-12-11-27-19/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,22,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide?
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide is sourced from PubChem (CID 125065570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).