N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide

C21H14N2O4S — CID 17296716

IUPACN-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C21H14N2O4S/c24-21(20-13-14-3-1-2-4-19(14)27-20)22-15-5-9-17(10-6-15)28-18-11-7-16(8-12-18)23(25)26/h1-13H,(H,22,24)
InChIKeyUMUYSFRODHMGDL-UHFFFAOYSA-N
MW390.42 g/mol
LogP5.74
Rot. Bonds5

About N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide

N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 17296716) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
PubChem CID17296716
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC NameN-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C21H14N2O4S/c24-21(20-13-14-3-1-2-4-19(14)27-20)22-15-5-9-17(10-6-15)28-18-11-7-16(8-12-18)23(25)26/h1-13H,(H,22,24)
InChIKeyUMUYSFRODHMGDL-UHFFFAOYSA-N
XLogP5.74
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 18876031
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194105
N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide
CID 3893635
N-[(Z)-(4-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5418856
N-(4-iodophenyl)-1-benzofuran-2-carboxamide
CID 986281
N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776431
N-[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 17018305
N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 744283
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
CID 2221394
N-[4-[(2-chloro-5-nitrobenzoyl)amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 3823179
N'-[2-(4-nitrophenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 7116308

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide (CID 17296716) is N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide is O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is UMUYSFRODHMGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S/c24-21(20-13-14-3-1-2-4-19(14)27-20)22-15-5-9-17(10-6-15)28-18-11-7-16(8-12-18)23(25)26/h1-13H,(H,22,24).
What are the key properties of N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide?
N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17296716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).