N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C23H17N5O6S — CID 6155235

IUPACN-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N5O6S/c29-22(16-4-8-20-21(12-16)33-14-32-20)27-26-13-17-5-9-19(34-17)15-2-6-18(7-3-15)35(30,31)28-23-24-10-1-11-25-23/h1-13H,14H2,(H,27,29)(H,24,25,28)/b26-13-
InChIKeyFEVXREQVQTUMKY-ZMFRSBBQSA-N
MW491.49 g/mol
LogP3.03
Rot. Bonds7

About N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6155235) has the molecular formula C23H17N5O6S and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6155235
Molecular FormulaC23H17N5O6S
Molecular Weight491.49 g/mol
Exact Mass491.09
IUPAC NameN-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N5O6S/c29-22(16-4-8-20-21(12-16)33-14-32-20)27-26-13-17-5-9-19(34-17)15-2-6-18(7-3-15)35(30,31)28-23-24-10-1-11-25-23/h1-13H,14H2,(H,27,29)(H,24,25,28)/b26-13-
InChIKeyFEVXREQVQTUMKY-ZMFRSBBQSA-N
XLogP3.03
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1164335
N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2355965
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218347
4-[(4-bromophenyl)sulfonylamino]-N-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]benzamide
CID 2399832
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126089064
N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5438171
N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5497765
4-ethoxy-N-[(Z)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide
CID 9215163
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
3-(diethylsulfamoyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6893231

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6155235) is N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C\c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FEVXREQVQTUMKY-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H17N5O6S/c29-22(16-4-8-20-21(12-16)33-14-32-20)27-26-13-17-5-9-19(34-17)15-2-6-18(7-3-15)35(30,31)28-23-24-10-1-11-25-23/h1-13H,14H2,(H,27,29)(H,24,25,28)/b26-13-.
What are the key properties of N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6155235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).