(2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

C19H21NO3S — CID 95772100

IUPAC(2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESO=C(NC[C@@H](CO)Cc1ccccc1)[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C19H21NO3S/c21-12-15(10-14-6-2-1-3-7-14)11-20-19(22)17-13-24-18-9-5-4-8-16(18)23-17/h1-9,15,17,21H,10-13H2,(H,20,22)/t15-,17-/m0/s1
InChIKeyILIBVARVGSUISS-RDJZCZTQSA-N
MW343.45 g/mol
LogP2.51
Rot. Bonds6

About (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

(2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (PubChem CID 95772100) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
PubChem CID95772100
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESO=C(NC[C@@H](CO)Cc1ccccc1)[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C19H21NO3S/c21-12-15(10-14-6-2-1-3-7-14)11-20-19(22)17-13-24-18-9-5-4-8-16(18)23-17/h1-9,15,17,21H,10-13H2,(H,20,22)/t15-,17-/m0/s1
InChIKeyILIBVARVGSUISS-RDJZCZTQSA-N
XLogP2.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
CID 125151997
2-[[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125154130
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230953
5-fluoro-N-[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 154835434
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
CID 107896448
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
CID 106600750
2-benzyl-3-(cyclopropylamino)propan-1-ol
CID 117241557
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (CID 95772100) is (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is O=C(NC[C@@H](CO)Cc1ccccc1)[C@@H]1CSc2ccccc2O1.
What is the InChIKey of (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The InChIKey is ILIBVARVGSUISS-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-12-15(10-14-6-2-1-3-7-14)11-20-19(22)17-13-24-18-9-5-4-8-16(18)23-17/h1-9,15,17,21H,10-13H2,(H,20,22)/t15-,17-/m0/s1.
What are the key properties of (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
(2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is sourced from PubChem (CID 95772100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).