methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate

C20H23F2NO8S2 — CID 57100853

IUPACmethyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1)[C@H](C)S(=O)(=O)CCO
InChIInChI=1S/C20H23F2NO8S2/c1-13(32(26,27)8-7-24)19(20(25)30-2)23-33(28,29)18-5-3-17(4-6-18)31-12-14-9-15(21)11-16(22)10-14/h3-6,9-11,13,19,23-24H,7-8,12H2,1-2H3/t13-,19+/m0/s1
InChIKeyVXNAQMCGIXYSMG-ORAYPTAESA-N
MW507.53 g/mol
LogP1.16
Rot. Bonds11

About methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate

methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate (PubChem CID 57100853) has the molecular formula C20H23F2NO8S2 and a molecular weight of 507.53 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate
PubChem CID57100853
Molecular FormulaC20H23F2NO8S2
Molecular Weight507.53 g/mol
Exact Mass507.08
IUPAC Namemethyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1)[C@H](C)S(=O)(=O)CCO
InChIInChI=1S/C20H23F2NO8S2/c1-13(32(26,27)8-7-24)19(20(25)30-2)23-33(28,29)18-5-3-17(4-6-18)31-12-14-9-15(21)11-16(22)10-14/h3-6,9-11,13,19,23-24H,7-8,12H2,1-2H3/t13-,19+/m0/s1
InChIKeyVXNAQMCGIXYSMG-ORAYPTAESA-N
XLogP1.16
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate with MolForge

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Related Compounds

2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxyacetamide
CID 72714081
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CID 141119805
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
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CID 86589674
methyl (2R)-2-[(4-bromophenyl)sulfonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 154634382
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16565660
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843363
methyl 2-[4-[(4-fluorophenoxy)methyl]phenoxy]propanoate
CID 54068292

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate?
The IUPAC name of methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate (CID 57100853) is methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate?
The canonical SMILES for methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1)[C@H](C)S(=O)(=O)CCO.
What is the InChIKey of methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate?
The InChIKey is VXNAQMCGIXYSMG-ORAYPTAESA-N. The full InChI is InChI=1S/C20H23F2NO8S2/c1-13(32(26,27)8-7-24)19(20(25)30-2)23-33(28,29)18-5-3-17(4-6-18)31-12-14-9-15(21)11-16(22)10-14/h3-6,9-11,13,19,23-24H,7-8,12H2,1-2H3/t13-,19+/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate?
methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate has a molecular weight of 507.53 g/mol, XLogP of 1.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate is sourced from PubChem (CID 57100853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).