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

C20H26N2O11S2 — CID 46884029

IUPACmethyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H26N2O11S2/c1-10(23)30-15-16(31-11(2)24)18(32-12(3)25)20(33-17(15)19(26)29-4)34-22-9-13-5-7-14(8-6-13)35(21,27)28/h5-8,15-18,20,22H,9H2,1-4H3,(H2,21,27,28)/t15-,16+,17+,18-,20+/m1/s1
InChIKeyKVRNIZDGWFPICM-QTVCLEQKSA-N
MW534.57 g/mol
LogP-0.24
Rot. Bonds9

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

methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate (PubChem CID 46884029) has the molecular formula C20H26N2O11S2 and a molecular weight of 534.57 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate
PubChem CID46884029
Molecular FormulaC20H26N2O11S2
Molecular Weight534.57 g/mol
Exact Mass534.10
IUPAC Namemethyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H26N2O11S2/c1-10(23)30-15-16(31-11(2)24)18(32-12(3)25)20(33-17(15)19(26)29-4)34-22-9-13-5-7-14(8-6-13)35(21,27)28/h5-8,15-18,20,22H,9H2,1-4H3,(H2,21,27,28)/t15-,16+,17+,18-,20+/m1/s1
InChIKeyKVRNIZDGWFPICM-QTVCLEQKSA-N
XLogP-0.24
TPSA186.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate (CID 46884029) is methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](SNCc2ccc(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-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate?
The InChIKey is KVRNIZDGWFPICM-QTVCLEQKSA-N. The full InChI is InChI=1S/C20H26N2O11S2/c1-10(23)30-15-16(31-11(2)24)18(32-12(3)25)20(33-17(15)19(26)29-4)34-22-9-13-5-7-14(8-6-13)35(21,27)28/h5-8,15-18,20,22H,9H2,1-4H3,(H2,21,27,28)/t15-,16+,17+,18-,20+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate?
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate has a molecular weight of 534.57 g/mol, XLogP of -0.24, 9 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-[(4-sulfamoylphenyl)methylamino]sulfanyloxane-2-carboxylate is sourced from PubChem (CID 46884029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).