5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide

C22H24FN3O6S2 — CID 149159644

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
SMILESCS(=O)(=O)CCN(c1cc2oc(-c3ccc(F)cc3)c(C(N)=NO)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C22H24FN3O6S2/c1-33(28,29)10-9-26(34(2,30)31)18-12-19-17(11-16(18)13-3-4-13)20(22(24)25-27)21(32-19)14-5-7-15(23)8-6-14/h5-8,11-13,27H,3-4,9-10H2,1-2H3,(H2,24,25)
InChIKeyNCLDEPCXGLGTLQ-UHFFFAOYSA-N
MW509.58 g/mol
LogP3.02
Rot. Bonds8

About 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide

5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide (PubChem CID 149159644) has the molecular formula C22H24FN3O6S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
PubChem CID149159644
Molecular FormulaC22H24FN3O6S2
Molecular Weight509.58 g/mol
Exact Mass509.11
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
SMILESCS(=O)(=O)CCN(c1cc2oc(-c3ccc(F)cc3)c(C(N)=NO)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C22H24FN3O6S2/c1-33(28,29)10-9-26(34(2,30)31)18-12-19-17(11-16(18)13-3-4-13)20(22(24)25-27)21(32-19)14-5-7-15(23)8-6-14/h5-8,11-13,27H,3-4,9-10H2,1-2H3,(H2,24,25)
InChIKeyNCLDEPCXGLGTLQ-UHFFFAOYSA-N
XLogP3.02
TPSA143.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 131733685
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide
CID 86710151
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
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-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 44514422
ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate
CID 158856355
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
4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide
CID 57414072
tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
CID 122582418
tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
CID 122573330

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide (CID 149159644) is 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide is CS(=O)(=O)CCN(c1cc2oc(-c3ccc(F)cc3)c(C(N)=NO)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide?
The InChIKey is NCLDEPCXGLGTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O6S2/c1-33(28,29)10-9-26(34(2,30)31)18-12-19-17(11-16(18)13-3-4-13)20(22(24)25-27)21(32-19)14-5-7-15(23)8-6-14/h5-8,11-13,27H,3-4,9-10H2,1-2H3,(H2,24,25).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide?
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide has a molecular weight of 509.58 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide is sourced from PubChem (CID 149159644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).