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

C32H30ClN7O8S — CID 169085057

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OC(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
InChIInChI=1S/C32H30ClN7O8S/c1-20(16-17-46-30-31(40(43)48-39-30)49(44,45)23-8-4-3-5-9-23)47-27(41)18-21-12-14-22(15-13-21)36-32-35-19-25(33)28(38-32)37-26-11-7-6-10-24(26)29(42)34-2/h3-15,19-20H,16-18H2,1-2H3,(H,34,42)(H2,35,36,37,38)
InChIKeyQWWUDRHVWHZSMZ-UHFFFAOYSA-N
MW708.15 g/mol
LogP4.37
Rot. Bonds14

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

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate (PubChem CID 169085057) has the molecular formula C32H30ClN7O8S and a molecular weight of 708.15 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
PubChem CID169085057
Molecular FormulaC32H30ClN7O8S
Molecular Weight708.15 g/mol
Exact Mass707.16
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OC(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
InChIInChI=1S/C32H30ClN7O8S/c1-20(16-17-46-30-31(40(43)48-39-30)49(44,45)23-8-4-3-5-9-23)47-27(41)18-21-12-14-22(15-13-21)36-32-35-19-25(33)28(38-32)37-26-11-7-6-10-24(26)29(42)34-2/h3-15,19-20H,16-18H2,1-2H3,(H,34,42)(H2,35,36,37,38)
InChIKeyQWWUDRHVWHZSMZ-UHFFFAOYSA-N
XLogP4.37
TPSA201.58 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.15
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

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
[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropyl] 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
CID 169085047
11-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]undecyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
CID 175438264
1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol
CID 141496865
N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 177379658
2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 87172032
2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 87172010
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
CID 10470819
2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 129257188
2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166630731
2-[[5-chloro-2-[4-[[[2,3-dioxo-4-[2-(prop-2-enoylamino)ethylamino]cyclobutyl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 176856305
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate (CID 169085057) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OC(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?
The InChIKey is QWWUDRHVWHZSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN7O8S/c1-20(16-17-46-30-31(40(43)48-39-30)49(44,45)23-8-4-3-5-9-23)47-27(41)18-21-12-14-22(15-13-21)36-32-35-19-25(33)28(38-32)37-26-11-7-6-10-24(26)29(42)34-2/h3-15,19-20H,16-18H2,1-2H3,(H,34,42)(H2,35,36,37,38).
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate has a molecular weight of 708.15 g/mol, XLogP of 4.37, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 169085057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).