3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate

C31H34N2O6S — CID 163704919

IUPAC3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNS(=O)(=O)Cc1cccc(-c2c3ccc(=O)cc-3oc3cc(N(CC)CC)ccc23)c1
InChIInChI=1S/C31H34N2O6S/c1-5-33(6-2)24-11-13-26-28(18-24)39-29-19-25(34)12-14-27(29)30(26)23-10-7-9-22(17-23)20-40(36,37)32-15-8-16-38-31(35)21(3)4/h7,9-14,17-19,32H,3,5-6,8,15-16,20H2,1-2,4H3
InChIKeyKEFWVCIDEPIGFR-UHFFFAOYSA-N
MW562.69 g/mol
LogP5.34
Rot. Bonds12

About 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate

3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate (PubChem CID 163704919) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate
PubChem CID163704919
Molecular FormulaC31H34N2O6S
Molecular Weight562.69 g/mol
Exact Mass562.21
IUPAC Name3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNS(=O)(=O)Cc1cccc(-c2c3ccc(=O)cc-3oc3cc(N(CC)CC)ccc23)c1
InChIInChI=1S/C31H34N2O6S/c1-5-33(6-2)24-11-13-26-28(18-24)39-29-19-25(34)12-14-27(29)30(26)23-10-7-9-22(17-23)20-40(36,37)32-15-8-16-38-31(35)21(3)4/h7,9-14,17-19,32H,3,5-6,8,15-16,20H2,1-2,4H3
InChIKeyKEFWVCIDEPIGFR-UHFFFAOYSA-N
XLogP5.34
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
CID 163469746
2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate
CID 135141637
[6-(diethylamino)-9-[2-(2-methylprop-2-enoyloxymethyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 86267538
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102166653
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908
1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
CID 145053886

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate (CID 163704919) is 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCNS(=O)(=O)Cc1cccc(-c2c3ccc(=O)cc-3oc3cc(N(CC)CC)ccc23)c1.
What is the InChIKey of 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate?
The InChIKey is KEFWVCIDEPIGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-5-33(6-2)24-11-13-26-28(18-24)39-29-19-25(34)12-14-27(29)30(26)23-10-7-9-22(17-23)20-40(36,37)32-15-8-16-38-31(35)21(3)4/h7,9-14,17-19,32H,3,5-6,8,15-16,20H2,1-2,4H3.
What are the key properties of 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate?
3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate has a molecular weight of 562.69 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 163704919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).