[(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

C33H40N2O13S — CID 146297667

IUPAC[(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](ONC(=O)/C=C/c2cccc(S(=O)(=O)Nc3ccccc3)c2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C33H40N2O13S/c1-5-26(37)43-20-24-30(45-27(38)6-2)31(46-28(39)7-3)32(47-29(40)8-4)33(44-24)48-34-25(36)18-17-21-13-12-16-23(19-21)49(41,42)35-22-14-10-9-11-15-22/h9-19,24,30-33,35H,5-8,20H2,1-4H3,(H,34,36)/b18-17+/t24-,30+,31+,32-,33+/m1/s1
InChIKeyLIGDFCCYZQPRKJ-XKCVEASDSA-N
MW704.75 g/mol
LogP3.19
Rot. Bonds16

About [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

[(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (PubChem CID 146297667) has the molecular formula C33H40N2O13S and a molecular weight of 704.75 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
PubChem CID146297667
Molecular FormulaC33H40N2O13S
Molecular Weight704.75 g/mol
Exact Mass704.23
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](ONC(=O)/C=C/c2cccc(S(=O)(=O)Nc3ccccc3)c2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C33H40N2O13S/c1-5-26(37)43-20-24-30(45-27(38)6-2)31(46-28(39)7-3)32(47-29(40)8-4)33(44-24)48-34-25(36)18-17-21-13-12-16-23(19-21)49(41,42)35-22-14-10-9-11-15-22/h9-19,24,30-33,35H,5-8,20H2,1-4H3,(H,34,36)/b18-17+/t24-,30+,31+,32-,33+/m1/s1
InChIKeyLIGDFCCYZQPRKJ-XKCVEASDSA-N
XLogP3.19
TPSA198.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid
CID 91800105
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-[(2,3,4,5,6-pentadeuteriophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid
CID 163322059
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712464
bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
CID 146628856
[(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
CID 146297653
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
CID 151888132
(E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628883
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 146662864
(E)-N-methyl-4-[3-(phenylsulfamoyl)phenyl]but-3-enamide
CID 59571949
N-hydroxy-3-[3-[(3-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 86591900

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (CID 146297667) is [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](ONC(=O)/C=C/c2cccc(S(=O)(=O)Nc3ccccc3)c2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The InChIKey is LIGDFCCYZQPRKJ-XKCVEASDSA-N. The full InChI is InChI=1S/C33H40N2O13S/c1-5-26(37)43-20-24-30(45-27(38)6-2)31(46-28(39)7-3)32(47-29(40)8-4)33(44-24)48-34-25(36)18-17-21-13-12-16-23(19-21)49(41,42)35-22-14-10-9-11-15-22/h9-19,24,30-33,35H,5-8,20H2,1-4H3,(H,34,36)/b18-17+/t24-,30+,31+,32-,33+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
[(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate has a molecular weight of 704.75 g/mol, XLogP of 3.19, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is sourced from PubChem (CID 146297667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).