7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide

C31H31N3O10S — CID 175117917

IUPAC7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide
SMILESCOc1cc2c(cc1OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)OC(O)C(C(=O)NCCCc1ccccc1)=C2
InChIInChI=1S/C31H31N3O10S/c1-40-26-19-22-18-24(28(35)32-15-8-12-21-10-4-2-5-11-21)31(36)43-25(22)20-27(26)41-16-9-17-42-29-30(34(37)44-33-29)45(38,39)23-13-6-3-7-14-23/h2-7,10-11,13-14,18-20,31,36H,8-9,12,15-17H2,1H3,(H,32,35)
InChIKeyMFIFCQXTNYOJAH-UHFFFAOYSA-N
MW637.67 g/mol
LogP2.84
Rot. Bonds14

About 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide

7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide (PubChem CID 175117917) has the molecular formula C31H31N3O10S and a molecular weight of 637.67 g/mol. Its IUPAC name is 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide
PubChem CID175117917
Molecular FormulaC31H31N3O10S
Molecular Weight637.67 g/mol
Exact Mass637.17
IUPAC Name7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide
SMILESCOc1cc2c(cc1OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)OC(O)C(C(=O)NCCCc1ccccc1)=C2
InChIInChI=1S/C31H31N3O10S/c1-40-26-19-22-18-24(28(35)32-15-8-12-21-10-4-2-5-11-21)31(36)43-25(22)20-27(26)41-16-9-17-42-29-30(34(37)44-33-29)45(38,39)23-13-6-3-7-14-23/h2-7,10-11,13-14,18-20,31,36H,8-9,12,15-17H2,1H3,(H,32,35)
InChIKeyMFIFCQXTNYOJAH-UHFFFAOYSA-N
XLogP2.84
TPSA173.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide?
The IUPAC name of 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide (CID 175117917) is 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide.
What is the SMILES notation for 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide?
The canonical SMILES for 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide is COc1cc2c(cc1OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)OC(O)C(C(=O)NCCCc1ccccc1)=C2.
What is the InChIKey of 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide?
The InChIKey is MFIFCQXTNYOJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O10S/c1-40-26-19-22-18-24(28(35)32-15-8-12-21-10-4-2-5-11-21)31(36)43-25(22)20-27(26)41-16-9-17-42-29-30(34(37)44-33-29)45(38,39)23-13-6-3-7-14-23/h2-7,10-11,13-14,18-20,31,36H,8-9,12,15-17H2,1H3,(H,32,35).
What are the key properties of 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide?
7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide has a molecular weight of 637.67 g/mol, XLogP of 2.84, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide is sourced from PubChem (CID 175117917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).