[4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate

C18H12N2O5S — CID 30325925

IUPAC[4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C18H12N2O5S/c19-12-13-3-9-16(10-4-13)26(22,23)25-15-7-5-14(6-8-15)20-18(21)17-2-1-11-24-17/h1-11H,(H,20,21)
InChIKeyHKCBOFOWSYVHOA-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.17
Rot. Bonds5

About [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate

[4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate (PubChem CID 30325925) has the molecular formula C18H12N2O5S and a molecular weight of 368.37 g/mol. Its IUPAC name is [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate.

Molecular Properties

Compound Name[4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate
PubChem CID30325925
Molecular FormulaC18H12N2O5S
Molecular Weight368.37 g/mol
Exact Mass368.05
IUPAC Name[4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C18H12N2O5S/c19-12-13-3-9-16(10-4-13)26(22,23)25-15-7-5-14(6-8-15)20-18(21)17-2-1-11-24-17/h1-11H,(H,20,21)
InChIKeyHKCBOFOWSYVHOA-UHFFFAOYSA-N
XLogP3.17
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]furan-2-carboxamide
CID 134006943
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-(dimethylsulfamoyl)phenyl]furan-2-carboxamide
CID 2672857
N-[2-[[4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 53305919
N-[4-(2-cyanophenoxy)phenyl]furan-2-carboxamide
CID 87012577
N-(4-ethoxyphenyl)furan-2-carboxamide
CID 711236
N-[4-(4-nitrophenyl)sulfonylphenyl]furan-2-carboxamide
CID 26199992
[4-(furan-2-carbonylamino)phenyl] acetate
CID 1262434
(4-cyanophenyl) 4-ethynylbenzenesulfonate
CID 154972106
methyl 2-[4-(furan-2-carbonylamino)phenoxy]acetate
CID 892442
N-[4-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 46421870
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate?
The IUPAC name of [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate (CID 30325925) is [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate.
What is the SMILES notation for [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate?
The canonical SMILES for [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate is N#Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccco3)cc2)cc1.
What is the InChIKey of [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate?
The InChIKey is HKCBOFOWSYVHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5S/c19-12-13-3-9-16(10-4-13)26(22,23)25-15-7-5-14(6-8-15)20-18(21)17-2-1-11-24-17/h1-11H,(H,20,21).
What are the key properties of [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate?
[4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate has a molecular weight of 368.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate is sourced from PubChem (CID 30325925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).