5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid

C28H19ClN2O8S — CID 177371215

IUPAC5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(N(Cc3ccc(Oc4ccccc4)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2o1
InChIInChI=1S/C28H19ClN2O8S/c29-24-12-11-23(16-25(24)31(34)35)40(36,37)30(20-8-13-26-19(14-20)15-27(39-26)28(32)33)17-18-6-9-22(10-7-18)38-21-4-2-1-3-5-21/h1-16H,17H2,(H,32,33)
InChIKeyOOFXEBJOEOQGOI-UHFFFAOYSA-N
MW578.99 g/mol
LogP6.88
Rot. Bonds9

About 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid

5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid (PubChem CID 177371215) has the molecular formula C28H19ClN2O8S and a molecular weight of 578.99 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid
PubChem CID177371215
Molecular FormulaC28H19ClN2O8S
Molecular Weight578.99 g/mol
Exact Mass578.06
IUPAC Name5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(N(Cc3ccc(Oc4ccccc4)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2o1
InChIInChI=1S/C28H19ClN2O8S/c29-24-12-11-23(16-25(24)31(34)35)40(36,37)30(20-8-13-26-19(14-20)15-27(39-26)28(32)33)17-18-6-9-22(10-7-18)38-21-4-2-1-3-5-21/h1-16H,17H2,(H,32,33)
InChIKeyOOFXEBJOEOQGOI-UHFFFAOYSA-N
XLogP6.88
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.99
LogP ≤ 56.88
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid (CID 177371215) is 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(N(Cc3ccc(Oc4ccccc4)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2o1.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is OOFXEBJOEOQGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O8S/c29-24-12-11-23(16-25(24)31(34)35)40(36,37)30(20-8-13-26-19(14-20)15-27(39-26)28(32)33)17-18-6-9-22(10-7-18)38-21-4-2-1-3-5-21/h1-16H,17H2,(H,32,33).
What are the key properties of 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid?
5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 578.99 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 177371215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).