(2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol

C19H22F2N2O4S — CID 89373314

IUPAC(2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol
SMILESCN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C19H22F2N2O4S/c1-22-16(8-12-6-13(20)9-14(21)7-12)18(24)10-23-17-11-28(25,26)27-19-5-3-2-4-15(17)19/h2-7,9,16-18,22-24H,8,10-11H2,1H3/t16-,17?,18+/m0/s1
InChIKeyNRUZNFZUWHYRJY-PXKIYYGHSA-N
MW412.46 g/mol
LogP1.51
Rot. Bonds7

About (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol

(2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol (PubChem CID 89373314) has the molecular formula C19H22F2N2O4S and a molecular weight of 412.46 g/mol. Its IUPAC name is (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol
PubChem CID89373314
Molecular FormulaC19H22F2N2O4S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name(2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol
SMILESCN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C19H22F2N2O4S/c1-22-16(8-12-6-13(20)9-14(21)7-12)18(24)10-23-17-11-28(25,26)27-19-5-3-2-4-15(17)19/h2-7,9,16-18,22-24H,8,10-11H2,1H3/t16-,17?,18+/m0/s1
InChIKeyNRUZNFZUWHYRJY-PXKIYYGHSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate
CID 70284177
1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21086982
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide
CID 69299378
phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10324561
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
CID 69197037
4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol
CID 59599291
3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol
CID 59599396
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]acetamide
CID 68667937
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid
CID 68534329
N-[(2S,3R)-4-[[(4S)-6-(3,3-difluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 71814504
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide
CID 11156931

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol?
The IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol (CID 89373314) is (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol.
What is the SMILES notation for (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol?
The canonical SMILES for (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol is CN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CS(=O)(=O)Oc2ccccc21.
What is the InChIKey of (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol?
The InChIKey is NRUZNFZUWHYRJY-PXKIYYGHSA-N. The full InChI is InChI=1S/C19H22F2N2O4S/c1-22-16(8-12-6-13(20)9-14(21)7-12)18(24)10-23-17-11-28(25,26)27-19-5-3-2-4-15(17)19/h2-7,9,16-18,22-24H,8,10-11H2,1H3/t16-,17?,18+/m0/s1.
What are the key properties of (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol?
(2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol has a molecular weight of 412.46 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol is sourced from PubChem (CID 89373314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).