tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate

C18H23N3O5S — CID 42996807

IUPACtert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate
SMILESC/C(=N\NC(=O)OC(C)(C)C)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H23N3O5S/c1-13(20-21-17(22)26-18(2,3)4)14-7-9-16(10-8-14)27(23,24)19-12-15-6-5-11-25-15/h5-11,19H,12H2,1-4H3,(H,21,22)/b20-13+
InChIKeyJKVKLZQTGZTWLN-DEDYPNTBSA-N
MW393.47 g/mol
LogP3.01
Rot. Bonds6

About tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate

tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate (PubChem CID 42996807) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate
PubChem CID42996807
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nametert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate
SMILESC/C(=N\NC(=O)OC(C)(C)C)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H23N3O5S/c1-13(20-21-17(22)26-18(2,3)4)14-7-9-16(10-8-14)27(23,24)19-12-15-6-5-11-25-15/h5-11,19H,12H2,1-4H3,(H,21,22)/b20-13+
InChIKeyJKVKLZQTGZTWLN-DEDYPNTBSA-N
XLogP3.01
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
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

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]benzamide
CID 16553513
3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6303601
N-[(Z)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218263
4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 29354790
3-oxobutan-2-yl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 45353023
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 6090509
tert-butyl N-[1-(furan-2-yl)ethylideneamino]carbamate
CID 3874602
N-(3-ethylpent-1-yn-3-yl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 18271449
tert-butyl N-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamate
CID 7713725
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 1300203
benzyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765854

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate (CID 42996807) is tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate is C/C(=N\NC(=O)OC(C)(C)C)c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate?
The InChIKey is JKVKLZQTGZTWLN-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-13(20-21-17(22)26-18(2,3)4)14-7-9-16(10-8-14)27(23,24)19-12-15-6-5-11-25-15/h5-11,19H,12H2,1-4H3,(H,21,22)/b20-13+.
What are the key properties of tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate?
tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate has a molecular weight of 393.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate is sourced from PubChem (CID 42996807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).