7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate

C35H36ClN7O8S — CID 169085054

IUPAC7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCCCCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
InChIInChI=1S/C35H36ClN7O8S/c1-37-32(45)27-14-8-9-15-29(27)40-31-28(36)23-38-35(41-31)39-25-18-16-24(17-19-25)22-30(44)49-20-10-3-2-4-11-21-50-33-34(43(46)51-42-33)52(47,48)26-12-6-5-7-13-26/h5-9,12-19,23H,2-4,10-11,20-22H2,1H3,(H,37,45)(H2,38,39,40,41)
InChIKeyFOTNQQHJEFJTBW-UHFFFAOYSA-N
MW750.23 g/mol
LogP5.55
Rot. Bonds18

About 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate

7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate (PubChem CID 169085054) has the molecular formula C35H36ClN7O8S and a molecular weight of 750.23 g/mol. Its IUPAC name is 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Name7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
PubChem CID169085054
Molecular FormulaC35H36ClN7O8S
Molecular Weight750.23 g/mol
Exact Mass749.20
IUPAC Name7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCCCCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
InChIInChI=1S/C35H36ClN7O8S/c1-37-32(45)27-14-8-9-15-29(27)40-31-28(36)23-38-35(41-31)39-25-18-16-24(17-19-25)22-30(44)49-20-10-3-2-4-11-21-50-33-34(43(46)51-42-33)52(47,48)26-12-6-5-7-13-26/h5-9,12-19,23H,2-4,10-11,20-22H2,1H3,(H,37,45)(H2,38,39,40,41)
InChIKeyFOTNQQHJEFJTBW-UHFFFAOYSA-N
XLogP5.55
TPSA201.58 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.23
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?
The IUPAC name of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate (CID 169085054) is 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate.
What is the SMILES notation for 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?
The canonical SMILES for 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCCCCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl.
What is the InChIKey of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?
The InChIKey is FOTNQQHJEFJTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN7O8S/c1-37-32(45)27-14-8-9-15-29(27)40-31-28(36)23-38-35(41-31)39-25-18-16-24(17-19-25)22-30(44)49-20-10-3-2-4-11-21-50-33-34(43(46)51-42-33)52(47,48)26-12-6-5-7-13-26/h5-9,12-19,23H,2-4,10-11,20-22H2,1H3,(H,37,45)(H2,38,39,40,41).
What are the key properties of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?
7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate has a molecular weight of 750.23 g/mol, XLogP of 5.55, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 169085054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).