5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide

C22H15N3O6S — CID 87658524

IUPAC5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide
SMILESO=C(NSc1cccc(Oc2ccccc2)c1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C22H15N3O6S/c26-21(20-12-14-11-15(25(28)29)9-10-19(14)31-20)23-22(27)24-32-18-8-4-7-17(13-18)30-16-5-2-1-3-6-16/h1-13H,(H2,23,24,26,27)
InChIKeyDPUNFKFLUPTOKC-UHFFFAOYSA-N
MW449.44 g/mol
LogP5.28
Rot. Bonds6

About 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide

5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide (PubChem CID 87658524) has the molecular formula C22H15N3O6S and a molecular weight of 449.44 g/mol. Its IUPAC name is 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide
PubChem CID87658524
Molecular FormulaC22H15N3O6S
Molecular Weight449.44 g/mol
Exact Mass449.07
IUPAC Name5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide
SMILESO=C(NSc1cccc(Oc2ccccc2)c1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C22H15N3O6S/c26-21(20-12-14-11-15(25(28)29)9-10-19(14)31-20)23-22(27)24-32-18-8-4-7-17(13-18)30-16-5-2-1-3-6-16/h1-13H,(H2,23,24,26,27)
InChIKeyDPUNFKFLUPTOKC-UHFFFAOYSA-N
XLogP5.28
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide (CID 87658524) is 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide is O=C(NSc1cccc(Oc2ccccc2)c1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide?
The InChIKey is DPUNFKFLUPTOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6S/c26-21(20-12-14-11-15(25(28)29)9-10-19(14)31-20)23-22(27)24-32-18-8-4-7-17(13-18)30-16-5-2-1-3-6-16/h1-13H,(H2,23,24,26,27).
What are the key properties of 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide?
5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide has a molecular weight of 449.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87658524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).