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

C22H29N3O11S2 — CID 57402748

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H29N3O11S2/c1-11(26)32-10-17-18(33-12(2)27)19(34-13(3)28)20(35-14(4)29)21(36-17)25-22(37)24-9-15-5-7-16(8-6-15)38(23,30)31/h5-8,17-21H,9-10H2,1-4H3,(H2,23,30,31)(H2,24,25,37)/t17-,18+,19+,20-,21-/m1/s1
InChIKeyCCJBAOGUTFGYCW-XDWAVFMPSA-N
MW575.62 g/mol
LogP-0.62
Rot. Bonds9

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

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 57402748) has the molecular formula C22H29N3O11S2 and a molecular weight of 575.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID57402748
Molecular FormulaC22H29N3O11S2
Molecular Weight575.62 g/mol
Exact Mass575.12
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H29N3O11S2/c1-11(26)32-10-17-18(33-12(2)27)19(34-13(3)28)20(35-14(4)29)21(36-17)25-22(37)24-9-15-5-7-16(8-6-15)38(23,30)31/h5-8,17-21H,9-10H2,1-4H3,(H2,23,30,31)(H2,24,25,37)/t17-,18+,19+,20-,21-/m1/s1
InChIKeyCCJBAOGUTFGYCW-XDWAVFMPSA-N
XLogP-0.62
TPSA198.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 5-0.62
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-[(4-sulfamoylphenyl)methyl]thiourea
CID 57383964
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
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate
CID 57395771
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
[(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
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-[(4-sulfamoylphenyl)methyl]thiourea
CID 57401764

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate (CID 57402748) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(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-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is CCJBAOGUTFGYCW-XDWAVFMPSA-N. The full InChI is InChI=1S/C22H29N3O11S2/c1-11(26)32-10-17-18(33-12(2)27)19(34-13(3)28)20(35-14(4)29)21(36-17)25-22(37)24-9-15-5-7-16(8-6-15)38(23,30)31/h5-8,17-21H,9-10H2,1-4H3,(H2,23,30,31)(H2,24,25,37)/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 575.62 g/mol, XLogP of -0.62, 9 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-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 57402748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).