5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide

C27H26FN3O5S — CID 86710151

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide
SMILESCOc1ccc(CN(c2cc3oc(-c4ccc(F)cc4)c(C(N)=NO)c3cc2C2CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H26FN3O5S/c1-35-20-11-3-16(4-12-20)15-31(37(2,33)34)23-14-24-22(13-21(23)17-5-6-17)25(27(29)30-32)26(36-24)18-7-9-19(28)10-8-18/h3-4,7-14,17,32H,5-6,15H2,1-2H3,(H2,29,30)
InChIKeyQLIFXAXAEGRISR-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.19
Rot. Bonds8

About 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide

5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide (PubChem CID 86710151) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide
PubChem CID86710151
Molecular FormulaC27H26FN3O5S
Molecular Weight523.59 g/mol
Exact Mass523.16
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide
SMILESCOc1ccc(CN(c2cc3oc(-c4ccc(F)cc4)c(C(N)=NO)c3cc2C2CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H26FN3O5S/c1-35-20-11-3-16(4-12-20)15-31(37(2,33)34)23-14-24-22(13-21(23)17-5-6-17)25(27(29)30-32)26(36-24)18-7-9-19(28)10-8-18/h3-4,7-14,17,32H,5-6,15H2,1-2H3,(H2,29,30)
InChIKeyQLIFXAXAEGRISR-UHFFFAOYSA-N
XLogP5.19
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644
6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 131733685
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
CID 53372828
ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate
CID 158856355
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67717185
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid
CID 142761422
S-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl] ethanethioate;2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl methanesulfonate
CID 157339724
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 158385436
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate
CID 158856357
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide (CID 86710151) is 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide is COc1ccc(CN(c2cc3oc(-c4ccc(F)cc4)c(C(N)=NO)c3cc2C2CC2)S(C)(=O)=O)cc1.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide?
The InChIKey is QLIFXAXAEGRISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-35-20-11-3-16(4-12-20)15-31(37(2,33)34)23-14-24-22(13-21(23)17-5-6-17)25(27(29)30-32)26(36-24)18-7-9-19(28)10-8-18/h3-4,7-14,17,32H,5-6,15H2,1-2H3,(H2,29,30).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide?
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide has a molecular weight of 523.59 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide is sourced from PubChem (CID 86710151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).