methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate

C21H28N2O13S2 — CID 46884215

IUPACmethyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate
SMILESCOC(=O)[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/C21H28N2O13S2/c1-11(24)33-16-17(34-12(2)25)19(35-13(3)26)21(36-18(16)20(27)32-4)38(30,31)23-10-9-14-5-7-15(8-6-14)37(22,28)29/h5-8,16-19,21,23H,9-10H2,1-4H3,(H2,22,28,29)/t16-,17+,18+,19-,21+/m1/s1
InChIKeySBWLVGFDJPYPAL-CWVBCOCOSA-N
MW580.59 g/mol
LogP-1.51
Rot. Bonds10

About methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate

methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate (PubChem CID 46884215) has the molecular formula C21H28N2O13S2 and a molecular weight of 580.59 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate
PubChem CID46884215
Molecular FormulaC21H28N2O13S2
Molecular Weight580.59 g/mol
Exact Mass580.10
IUPAC Namemethyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate
SMILESCOC(=O)[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/C21H28N2O13S2/c1-11(24)33-16-17(34-12(2)25)19(35-13(3)26)21(36-18(16)20(27)32-4)38(30,31)23-10-9-14-5-7-15(8-6-14)37(22,28)29/h5-8,16-19,21,23H,9-10H2,1-4H3,(H2,22,28,29)/t16-,17+,18+,19-,21+/m1/s1
InChIKeySBWLVGFDJPYPAL-CWVBCOCOSA-N
XLogP-1.51
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 ≤ 5-1.51
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-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate
CID 46884029
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate
CID 46197678
[(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
4-[2-(2-methoxyethylsulfamoylamino)ethyl]benzenesulfonamide
CID 114816625
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate
CID 11328481
trans-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019903
4-[3-(cyclopropylsulfonylamino)propyl]benzenesulfonamide
CID 64553058
4-[2-[(3-methoxycyclobutyl)amino]ethyl]benzenesulfonamide
CID 104872021
4-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 2442104
methyl 2-[2-(4-sulfamoylphenyl)ethylamino]butanoate
CID 115353271
3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]oxolane-2-carboxamide
CID 81425700
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate (CID 46884215) is methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate is COC(=O)[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 methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate?
The InChIKey is SBWLVGFDJPYPAL-CWVBCOCOSA-N. The full InChI is InChI=1S/C21H28N2O13S2/c1-11(24)33-16-17(34-12(2)25)19(35-13(3)26)21(36-18(16)20(27)32-4)38(30,31)23-10-9-14-5-7-15(8-6-14)37(22,28)29/h5-8,16-19,21,23H,9-10H2,1-4H3,(H2,22,28,29)/t16-,17+,18+,19-,21+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate?
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate has a molecular weight of 580.59 g/mol, XLogP of -1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylsulfamoyl]oxane-2-carboxylate is sourced from PubChem (CID 46884215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).