[4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate

C18H12ClIN2O4S — CID 57228302

IUPAC[4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(N(S)C(=O)Nc2ccc(I)c(Cl)c2)cc1)c1ccco1
InChIInChI=1S/C18H12ClIN2O4S/c19-14-10-11(3-8-15(14)20)21-18(24)22(27)12-4-6-13(7-5-12)26-17(23)16-2-1-9-25-16/h1-10,27H,(H,21,24)
InChIKeyCNAFDCJIBFFIFS-UHFFFAOYSA-N
MW514.73 g/mol
LogP5.64
Rot. Bonds4

About [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate

[4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate (PubChem CID 57228302) has the molecular formula C18H12ClIN2O4S and a molecular weight of 514.73 g/mol. Its IUPAC name is [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate
PubChem CID57228302
Molecular FormulaC18H12ClIN2O4S
Molecular Weight514.73 g/mol
Exact Mass513.93
IUPAC Name[4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(N(S)C(=O)Nc2ccc(I)c(Cl)c2)cc1)c1ccco1
InChIInChI=1S/C18H12ClIN2O4S/c19-14-10-11(3-8-15(14)20)21-18(24)22(27)12-4-6-13(7-5-12)26-17(23)16-2-1-9-25-16/h1-10,27H,(H,21,24)
InChIKeyCNAFDCJIBFFIFS-UHFFFAOYSA-N
XLogP5.64
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate
CID 57288321
[4-[(4-chlorobenzoyl)amino]phenyl] furan-2-carboxylate
CID 26190079
(4-propan-2-ylphenyl) furan-2-carboxylate
CID 723691
N-[4-[(3-chlorophenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57262089
N-[2-chloro-4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]furan-2-carboxamide
CID 23798450
[4-(furan-2-carbonylamino)-3-methylphenyl] furan-2-carboxylate
CID 1234570
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57061867
N-[4-chloro-3-[(4-methoxyphenyl)sulfamoyl]phenyl]furan-2-carboxamide
CID 3995207
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715177
N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57074482
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57291327

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate (CID 57228302) is [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate is O=C(Oc1ccc(N(S)C(=O)Nc2ccc(I)c(Cl)c2)cc1)c1ccco1.
What is the InChIKey of [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate?
The InChIKey is CNAFDCJIBFFIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClIN2O4S/c19-14-10-11(3-8-15(14)20)21-18(24)22(27)12-4-6-13(7-5-12)26-17(23)16-2-1-9-25-16/h1-10,27H,(H,21,24).
What are the key properties of [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate?
[4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate has a molecular weight of 514.73 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate is sourced from PubChem (CID 57228302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).