4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide

C21H23N3O6S2 — CID 29354790

IUPAC4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C21H23N3O6S2/c1-3-29-18-8-12-21(13-9-18)32(27,28)24-23-16(2)17-6-10-20(11-7-17)31(25,26)22-15-19-5-4-14-30-19/h4-14,22,24H,3,15H2,1-2H3/b23-16-
InChIKeyHPQCXZBPPTVWNK-KQWNVCNZSA-N
MW477.56 g/mol
LogP2.86
Rot. Bonds10

About 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide

4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 29354790) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
PubChem CID29354790
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C21H23N3O6S2/c1-3-29-18-8-12-21(13-9-18)32(27,28)24-23-16(2)17-6-10-20(11-7-17)31(25,26)22-15-19-5-4-14-30-19/h4-14,22,24H,3,15H2,1-2H3/b23-16-
InChIKeyHPQCXZBPPTVWNK-KQWNVCNZSA-N
XLogP2.86
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-ethoxy-N-[(Z)-1-(4-ethylphenyl)ethylideneamino]benzenesulfonamide
CID 9078161
tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate
CID 42996807
4-ethoxy-N-[3-(furan-2-yl)propyl]benzenesulfonamide
CID 53279766
3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6303601
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]benzamide
CID 16553513
3-oxobutan-2-yl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 45353023
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
N-[(Z)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218263
2-(4-fluorophenoxy)ethyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 29169744
2-(4-chlorophenoxy)ethyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3441171
4-[N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4844536
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 6218153

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide (CID 29354790) is 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1.
What is the InChIKey of 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The InChIKey is HPQCXZBPPTVWNK-KQWNVCNZSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-3-29-18-8-12-21(13-9-18)32(27,28)24-23-16(2)17-6-10-20(11-7-17)31(25,26)22-15-19-5-4-14-30-19/h4-14,22,24H,3,15H2,1-2H3/b23-16-.
What are the key properties of 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 477.56 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 29354790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).