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

C23H31N3O11S2 — CID 57395771

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H31N3O11S2/c1-12(27)33-11-18-19(34-13(2)28)20(35-14(3)29)21(36-15(4)30)22(37-18)26-23(38)25-10-9-16-5-7-17(8-6-16)39(24,31)32/h5-8,18-22H,9-11H2,1-4H3,(H2,24,31,32)(H2,25,26,38)/t18-,19+,20+,21-,22-/m1/s1
InChIKeyGZXJSBLSJIPTHM-CDJZJNNCSA-N
MW589.65 g/mol
LogP-0.58
Rot. Bonds10

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

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 57395771) has the molecular formula C23H31N3O11S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID57395771
Molecular FormulaC23H31N3O11S2
Molecular Weight589.65 g/mol
Exact Mass589.14
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H31N3O11S2/c1-12(27)33-11-18-19(34-13(2)28)20(35-14(3)29)21(36-15(4)30)22(37-18)26-23(38)25-10-9-16-5-7-17(8-6-16)39(24,31)32/h5-8,18-22H,9-11H2,1-4H3,(H2,24,31,32)(H2,25,26,38)/t18-,19+,20+,21-,22-/m1/s1
InChIKeyGZXJSBLSJIPTHM-CDJZJNNCSA-N
XLogP-0.58
TPSA198.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-sulfamoylphenyl)ethyl]-3-{[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl}thiourea
CID 44430517
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 57383965
1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57384115
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57392251
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate
CID 57395770
1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57396529
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57397549
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 57398319
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate
CID 57399231
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57399232
1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57399233
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate
CID 57402748

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate (CID 57395771) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=S)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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is GZXJSBLSJIPTHM-CDJZJNNCSA-N. The full InChI is InChI=1S/C23H31N3O11S2/c1-12(27)33-11-18-19(34-13(2)28)20(35-14(3)29)21(36-15(4)30)22(37-18)26-23(38)25-10-9-16-5-7-17(8-6-16)39(24,31)32/h5-8,18-22H,9-11H2,1-4H3,(H2,24,31,32)(H2,25,26,38)/t18-,19+,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 589.65 g/mol, XLogP of -0.58, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 57395771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).