N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

C20H24F2N2O5S — CID 68667103

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CS(O)(O)Oc2ccccc21
InChIInChI=1S/C20H24F2N2O5S/c1-12(25)24-17(8-13-6-14(21)9-15(22)7-13)19(26)10-23-18-11-30(27,28)29-20-5-3-2-4-16(18)20/h2-7,9,17-19,23,26-28H,8,10-11H2,1H3,(H,24,25)/t17-,18?,19-/m0/s1
InChIKeyLXBYEFHNYDFYCK-JVUMBYKBSA-N
MW442.48 g/mol
LogP2.76
Rot. Bonds7

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68667103) has the molecular formula C20H24F2N2O5S and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68667103
Molecular FormulaC20H24F2N2O5S
Molecular Weight442.48 g/mol
Exact Mass442.14
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CS(O)(O)Oc2ccccc21
InChIInChI=1S/C20H24F2N2O5S/c1-12(25)24-17(8-13-6-14(21)9-15(22)7-13)19(26)10-23-18-11-30(27,28)29-20-5-3-2-4-16(18)20/h2-7,9,17-19,23,26-28H,8,10-11H2,1H3,(H,24,25)/t17-,18?,19-/m0/s1
InChIKeyLXBYEFHNYDFYCK-JVUMBYKBSA-N
XLogP2.76
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (CID 68667103) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CS(O)(O)Oc2ccccc21.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is LXBYEFHNYDFYCK-JVUMBYKBSA-N. The full InChI is InChI=1S/C20H24F2N2O5S/c1-12(25)24-17(8-13-6-14(21)9-15(22)7-13)19(26)10-23-18-11-30(27,28)29-20-5-3-2-4-16(18)20/h2-7,9,17-19,23,26-28H,8,10-11H2,1H3,(H,24,25)/t17-,18?,19-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 442.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68667103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).