4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C31H22F2N4O7S — CID 67393772

IUPAC4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1c(-c2ccc([N+](=O)[O-])c(-c3nc4c(F)cccc4o3)c2)ccc2oc(-c3ccc(F)cc3)c(C(=O)NC)c12
InChIInChI=1S/C31H22F2N4O7S/c1-3-45(41,42)36-27-19(12-14-23-25(27)26(30(38)34-2)29(43-23)16-7-10-18(32)11-8-16)17-9-13-22(37(39)40)20(15-17)31-35-28-21(33)5-4-6-24(28)44-31/h4-15,36H,3H2,1-2H3,(H,34,38)
InChIKeyQOZFJBLDFZLCBP-UHFFFAOYSA-N
MW632.60 g/mol
LogP6.88
Rot. Bonds8

About 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67393772) has the molecular formula C31H22F2N4O7S and a molecular weight of 632.60 g/mol. Its IUPAC name is 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67393772
Molecular FormulaC31H22F2N4O7S
Molecular Weight632.60 g/mol
Exact Mass632.12
IUPAC Name4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1c(-c2ccc([N+](=O)[O-])c(-c3nc4c(F)cccc4o3)c2)ccc2oc(-c3ccc(F)cc3)c(C(=O)NC)c12
InChIInChI=1S/C31H22F2N4O7S/c1-3-45(41,42)36-27-19(12-14-23-25(27)26(30(38)34-2)29(43-23)16-7-10-18(32)11-8-16)17-9-13-22(37(39)40)20(15-17)31-35-28-21(33)5-4-6-24(28)44-31/h4-15,36H,3H2,1-2H3,(H,34,38)
InChIKeyQOZFJBLDFZLCBP-UHFFFAOYSA-N
XLogP6.88
TPSA157.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.60
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 67393772) is 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1c(-c2ccc([N+](=O)[O-])c(-c3nc4c(F)cccc4o3)c2)ccc2oc(-c3ccc(F)cc3)c(C(=O)NC)c12.
What is the InChIKey of 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is QOZFJBLDFZLCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O7S/c1-3-45(41,42)36-27-19(12-14-23-25(27)26(30(38)34-2)29(43-23)16-7-10-18(32)11-8-16)17-9-13-22(37(39)40)20(15-17)31-35-28-21(33)5-4-6-24(28)44-31/h4-15,36H,3H2,1-2H3,(H,34,38).
What are the key properties of 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 632.60 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-nitrophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67393772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).