N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

C18H19N3O5S — CID 9233838

IUPACN-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H19N3O5S/c1-12(13-4-7-15(8-5-13)27(23,24)21(2)3)19-20-18(22)14-6-9-16-17(10-14)26-11-25-16/h4-10H,11H2,1-3H3,(H,20,22)/b19-12-
InChIKeyVJHLQVBOZBLLMI-UNOMPAQXSA-N
MW389.43 g/mol
LogP1.82
Rot. Bonds5

About N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 9233838) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID9233838
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H19N3O5S/c1-12(13-4-7-15(8-5-13)27(23,24)21(2)3)19-20-18(22)14-6-9-16-17(10-14)26-11-25-16/h4-10H,11H2,1-3H3,(H,20,22)/b19-12-
InChIKeyVJHLQVBOZBLLMI-UNOMPAQXSA-N
XLogP1.82
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(Z)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218263
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 42991318
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126122923
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
CID 3442200

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 9233838) is N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VJHLQVBOZBLLMI-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-12(13-4-7-15(8-5-13)27(23,24)21(2)3)19-20-18(22)14-6-9-16-17(10-14)26-11-25-16/h4-10H,11H2,1-3H3,(H,20,22)/b19-12-.
What are the key properties of N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9233838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).