2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid

C35H38N2O8S2 — CID 118263539

IUPAC2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
SMILESC=C(C)C(=O)OC1CC2CC1CC2NS(=O)(=O)c1ccc(C2=c3ccc(=C)cc3Oc3cc(N(CC)CC)ccc32)c(S(=O)(=O)O)c1
InChIInChI=1S/C35H38N2O8S2/c1-6-37(7-2)24-9-12-27-32(18-24)44-31-14-21(5)8-11-26(31)34(27)28-13-10-25(19-33(28)47(41,42)43)46(39,40)36-29-16-23-15-22(29)17-30(23)45-35(38)20(3)4/h8-14,18-19,22-23,29-30,36H,3,5-7,15-17H2,1-2,4H3,(H,41,42,43)
InChIKeyLEPFVAVZOGPOTO-UHFFFAOYSA-N
MW678.83 g/mol
LogP4.11
Rot. Bonds10

About 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid

2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid (PubChem CID 118263539) has the molecular formula C35H38N2O8S2 and a molecular weight of 678.83 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
PubChem CID118263539
Molecular FormulaC35H38N2O8S2
Molecular Weight678.83 g/mol
Exact Mass678.21
IUPAC Name2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
SMILESC=C(C)C(=O)OC1CC2CC1CC2NS(=O)(=O)c1ccc(C2=c3ccc(=C)cc3Oc3cc(N(CC)CC)ccc32)c(S(=O)(=O)O)c1
InChIInChI=1S/C35H38N2O8S2/c1-6-37(7-2)24-9-12-27-32(18-24)44-31-14-21(5)8-11-26(31)34(27)28-13-10-25(19-33(28)47(41,42)43)46(39,40)36-29-16-23-15-22(29)17-30(23)45-35(38)20(3)4/h8-14,18-19,22-23,29-30,36H,3,5-7,15-17H2,1-2,4H3,(H,41,42,43)
InChIKeyLEPFVAVZOGPOTO-UHFFFAOYSA-N
XLogP4.11
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.83
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid with MolForge

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Related Compounds

2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
CID 130357980
5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
CID 59561742
2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90253621
sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium
CID 158791063
4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 20750820
N,N-diethyl-6-methylidene-9-(4-methylphenyl)xanthen-3-amine
CID 146319603
N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine
CID 146319587
N,N-diethyl-6-methylidene-9-pyridin-3-ylxanthen-3-amine
CID 146319584
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
carbanide;N,N-diethyl-6-methylidene-9-phenylxanthen-3-amine;3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]phenyl]sulfonylamino]propyl 2,2-dimethylbutanoate;3-(ethylamino)propyl 2,2-dimethylbutanoate;methanesulfonate;[4-[(4-methylphenyl)diazenyl]phenyl] 2,2-dimethylbutanoate;tungsten(2+)
CID 162225791
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride
CID 158643512
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
CID 158899104

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid?
The IUPAC name of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid (CID 118263539) is 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid?
The canonical SMILES for 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid is C=C(C)C(=O)OC1CC2CC1CC2NS(=O)(=O)c1ccc(C2=c3ccc(=C)cc3Oc3cc(N(CC)CC)ccc32)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid?
The InChIKey is LEPFVAVZOGPOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O8S2/c1-6-37(7-2)24-9-12-27-32(18-24)44-31-14-21(5)8-11-26(31)34(27)28-13-10-25(19-33(28)47(41,42)43)46(39,40)36-29-16-23-15-22(29)17-30(23)45-35(38)20(3)4/h8-14,18-19,22-23,29-30,36H,3,5-7,15-17H2,1-2,4H3,(H,41,42,43).
What are the key properties of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid?
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid has a molecular weight of 678.83 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid is sourced from PubChem (CID 118263539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).