N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

C22H28F2N2O5S — CID 68668232

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(O)(O)O2
InChIInChI=1S/C22H28F2N2O5S/c1-3-14-4-5-22-18(8-14)20(12-32(29,30)31-22)25-11-21(28)19(26-13(2)27)9-15-6-16(23)10-17(24)7-15/h4-8,10,19-21,25,28-30H,3,9,11-12H2,1-2H3,(H,26,27)/t19-,20?,21-/m0/s1
InChIKeySGDOMYJMOGFJIA-YSTUSHMSSA-N
MW470.54 g/mol
LogP3.32
Rot. Bonds8

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-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-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68668232) has the molecular formula C22H28F2N2O5S and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-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-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68668232
Molecular FormulaC22H28F2N2O5S
Molecular Weight470.54 g/mol
Exact Mass470.17
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(O)(O)O2
InChIInChI=1S/C22H28F2N2O5S/c1-3-14-4-5-22-18(8-14)20(12-32(29,30)31-22)25-11-21(28)19(26-13(2)27)9-15-6-16(23)10-17(24)7-15/h4-8,10,19-21,25,28-30H,3,9,11-12H2,1-2H3,(H,26,27)/t19-,20?,21-/m0/s1
InChIKeySGDOMYJMOGFJIA-YSTUSHMSSA-N
XLogP3.32
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.32
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-[(6-ethyl-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-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (CID 68668232) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-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-[(6-ethyl-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-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(O)(O)O2.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SGDOMYJMOGFJIA-YSTUSHMSSA-N. The full InChI is InChI=1S/C22H28F2N2O5S/c1-3-14-4-5-22-18(8-14)20(12-32(29,30)31-22)25-11-21(28)19(26-13(2)27)9-15-6-16(23)10-17(24)7-15/h4-8,10,19-21,25,28-30H,3,9,11-12H2,1-2H3,(H,26,27)/t19-,20?,21-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-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-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 470.54 g/mol, XLogP of 3.32, 8 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-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2λ4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68668232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).