[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate

C22H30N2O13S2 — CID 46197998

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H30N2O13S2/c1-12(25)33-11-18-19(34-13(2)26)20(35-14(3)27)21(36-15(4)28)22(37-18)39(31,32)24-10-9-16-5-7-17(8-6-16)38(23,29)30/h5-8,18-22,24H,9-11H2,1-4H3,(H2,23,29,30)/t18-,19-,20+,21-,22+/m1/s1
InChIKeyNINWXMVJOLDJPK-BDHVOXNPSA-N
MW594.62 g/mol
LogP-1.12
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate (PubChem CID 46197998) has the molecular formula C22H30N2O13S2 and a molecular weight of 594.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate
PubChem CID46197998
Molecular FormulaC22H30N2O13S2
Molecular Weight594.62 g/mol
Exact Mass594.12
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H30N2O13S2/c1-12(25)33-11-18-19(34-13(2)26)20(35-14(3)27)21(36-15(4)28)22(37-18)39(31,32)24-10-9-16-5-7-17(8-6-16)38(23,29)30/h5-8,18-22,24H,9-11H2,1-4H3,(H2,23,29,30)/t18-,19-,20+,21-,22+/m1/s1
InChIKeyNINWXMVJOLDJPK-BDHVOXNPSA-N
XLogP-1.12
TPSA220.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate (CID 46197998) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate?
The InChIKey is NINWXMVJOLDJPK-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H30N2O13S2/c1-12(25)33-11-18-19(34-13(2)26)20(35-14(3)27)21(36-15(4)28)22(37-18)39(31,32)24-10-9-16-5-7-17(8-6-16)38(23,29)30/h5-8,18-22,24H,9-11H2,1-4H3,(H2,23,29,30)/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate has a molecular weight of 594.62 g/mol, XLogP of -1.12, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46197998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).