(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid

C21H22N2O10S — CID 91800105

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid
SMILESO=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H22N2O10S/c24-15(22-33-21-18(27)16(25)17(26)19(32-21)20(28)29)10-9-12-5-4-8-14(11-12)34(30,31)23-13-6-2-1-3-7-13/h1-11,16-19,21,23,25-27H,(H,22,24)(H,28,29)/b10-9+/t16-,17-,18+,19-,21-/m0/s1
InChIKeyFZFPHALYAMPZAH-UAHLBMKISA-N
MW494.48 g/mol
LogP-0.56
Rot. Bonds8

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid (PubChem CID 91800105) has the molecular formula C21H22N2O10S and a molecular weight of 494.48 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid
PubChem CID91800105
Molecular FormulaC21H22N2O10S
Molecular Weight494.48 g/mol
Exact Mass494.10
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid
SMILESO=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H22N2O10S/c24-15(22-33-21-18(27)16(25)17(26)19(32-21)20(28)29)10-9-12-5-4-8-14(11-12)34(30,31)23-13-6-2-1-3-7-13/h1-11,16-19,21,23,25-27H,(H,22,24)(H,28,29)/b10-9+/t16-,17-,18+,19-,21-/m0/s1
InChIKeyFZFPHALYAMPZAH-UAHLBMKISA-N
XLogP-0.56
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(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,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
N-hydroxy-3-[3-[(3-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 86591900
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027
(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
N-hydroxy-6-[[4-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyphenyl]sulfamoyl]hexanamide
CID 143129564
3-formyl-N-phenylbenzenesulfonamide
CID 22601475
methyl 3-[3-[(3-fluorophenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019528
methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019511
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
(E)-N-methyl-4-[3-(phenylsulfamoyl)phenyl]but-3-enamide
CID 59571949

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid?
The IUPAC name of (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) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid is O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid?
The InChIKey is FZFPHALYAMPZAH-UAHLBMKISA-N. The full InChI is InChI=1S/C21H22N2O10S/c24-15(22-33-21-18(27)16(25)17(26)19(32-21)20(28)29)10-9-12-5-4-8-14(11-12)34(30,31)23-13-6-2-1-3-7-13/h1-11,16-19,21,23,25-27H,(H,22,24)(H,28,29)/b10-9+/t16-,17-,18+,19-,21-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid has a molecular weight of 494.48 g/mol, XLogP of -0.56, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91800105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).