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

C21H28N2O13S2 — CID 46197678

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H28N2O13S2/c1-11(24)32-10-17-18(33-12(2)25)19(34-13(3)26)20(35-14(4)27)21(36-17)38(30,31)23-9-15-5-7-16(8-6-15)37(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18+,19+,20-,21+/m1/s1
InChIKeyMXAPIXKSJFQENZ-IFLJBQAJSA-N
MW580.59 g/mol
LogP-1.16
Rot. Bonds10

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate (PubChem CID 46197678) has the molecular formula C21H28N2O13S2 and a molecular weight of 580.59 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate
PubChem CID46197678
Molecular FormulaC21H28N2O13S2
Molecular Weight580.59 g/mol
Exact Mass580.10
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H28N2O13S2/c1-11(24)32-10-17-18(33-12(2)25)19(34-13(3)26)20(35-14(4)27)21(36-17)38(30,31)23-9-15-5-7-16(8-6-15)37(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18+,19+,20-,21+/m1/s1
InChIKeyMXAPIXKSJFQENZ-IFLJBQAJSA-N
XLogP-1.16
TPSA220.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 5-1.16
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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Related Compounds

methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate
CID 46884215
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 46700800
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate
CID 122389490
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate
CID 122389492
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 54758232
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate
CID 46884029
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(hydroxymethyl)phenyl]methoxy]oxan-2-yl]methyl acetate
CID 169105681
methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate
CID 102281278
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid
CID 11670744

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate (CID 46197678) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)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,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate?
The InChIKey is MXAPIXKSJFQENZ-IFLJBQAJSA-N. The full InChI is InChI=1S/C21H28N2O13S2/c1-11(24)32-10-17-18(33-12(2)25)19(34-13(3)26)20(35-14(4)27)21(36-17)38(30,31)23-9-15-5-7-16(8-6-15)37(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18+,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate has a molecular weight of 580.59 g/mol, XLogP of -1.16, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46197678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).