methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate

C14H18N2O9S — CID 164623653

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N2O9S/c1-24-14(21)11-9(18)8(17)10(19)13(25-11)16-12(20)6-2-4-7(5-3-6)26(15,22)23/h2-5,8-11,13,17-19H,1H3,(H,16,20)(H2,15,22,23)/t8-,9-,10+,11-,13+/m0/s1
InChIKeyXOHLGZUPZMCUKF-XPORZQOISA-N
MW390.37 g/mol
LogP-2.96
Rot. Bonds4

About methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate (PubChem CID 164623653) has the molecular formula C14H18N2O9S and a molecular weight of 390.37 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate
PubChem CID164623653
Molecular FormulaC14H18N2O9S
Molecular Weight390.37 g/mol
Exact Mass390.07
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N2O9S/c1-24-14(21)11-9(18)8(17)10(19)13(25-11)16-12(20)6-2-4-7(5-3-6)26(15,22)23/h2-5,8-11,13,17-19H,1H3,(H,16,20)(H2,15,22,23)/t8-,9-,10+,11-,13+/m0/s1
InChIKeyXOHLGZUPZMCUKF-XPORZQOISA-N
XLogP-2.96
TPSA185.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 5-2.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate (CID 164623653) is methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate?
The InChIKey is XOHLGZUPZMCUKF-XPORZQOISA-N. The full InChI is InChI=1S/C14H18N2O9S/c1-24-14(21)11-9(18)8(17)10(19)13(25-11)16-12(20)6-2-4-7(5-3-6)26(15,22)23/h2-5,8-11,13,17-19H,1H3,(H,16,20)(H2,15,22,23)/t8-,9-,10+,11-,13+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate has a molecular weight of 390.37 g/mol, XLogP of -2.96, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate is sourced from PubChem (CID 164623653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).