[4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate

C18H12Cl2N2O4S — CID 57288321

IUPAC[4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(N(S)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccco1
InChIInChI=1S/C18H12Cl2N2O4S/c19-14-8-3-11(10-15(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)
InChIKeyMYOQFZYPZXFZSM-UHFFFAOYSA-N
MW423.28 g/mol
LogP5.69
Rot. Bonds4

About [4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate

[4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate (PubChem CID 57288321) has the molecular formula C18H12Cl2N2O4S and a molecular weight of 423.28 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate
PubChem CID57288321
Molecular FormulaC18H12Cl2N2O4S
Molecular Weight423.28 g/mol
Exact Mass421.99
IUPAC Name[4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(N(S)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccco1
InChIInChI=1S/C18H12Cl2N2O4S/c19-14-8-3-11(10-15(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)
InChIKeyMYOQFZYPZXFZSM-UHFFFAOYSA-N
XLogP5.69
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.28
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-chloro-4-iodophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate
CID 57228302
[4-[(4-chlorobenzoyl)amino]phenyl] furan-2-carboxylate
CID 26190079
[(3,4-dichloroanilino)-(furan-2-yl)methylidene]-methylazanium
CID 8007611
N-[4-[(3-chlorophenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57262089
3-(3,4-dichlorophenyl)-1-phenyl-1-phenylmethoxyurea
CID 12589377
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57061867
N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57074482
(4-propan-2-ylphenyl) furan-2-carboxylate
CID 723691
(3,5-dichloro-2-pyridinyl) furan-2-carboxylate
CID 50876798
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119006
N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]phenyl]furan-2-carboxamide
CID 37026412
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate (CID 57288321) is [4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate is O=C(Oc1ccc(N(S)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccco1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate?
The InChIKey is MYOQFZYPZXFZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4S/c19-14-8-3-11(10-15(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-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate?
[4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate has a molecular weight of 423.28 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]phenyl] furan-2-carboxylate is sourced from PubChem (CID 57288321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).