N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide

C27H26FN3O5S — CID 159215589

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide
SMILESCc1ccc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCCCC4)oc3c2)c(F)c1.O=S=O
InChIInChI=1S/C27H26FN3O3.O2S/c1-17-5-8-20(21(28)13-17)18-6-7-19-15-23(34-22(19)14-18)24(32)30-27(9-3-2-4-10-27)25(33)31-26(16-29)11-12-26;1-3-2/h5-8,13-15H,2-4,9-12H2,1H3,(H,30,32)(H,31,33);
InChIKeyKRAGFSYUDSVOPE-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.48
Rot. Bonds5

About N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide

N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide (PubChem CID 159215589) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide
PubChem CID159215589
Molecular FormulaC27H26FN3O5S
Molecular Weight523.59 g/mol
Exact Mass523.16
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide
SMILESCc1ccc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCCCC4)oc3c2)c(F)c1.O=S=O
InChIInChI=1S/C27H26FN3O3.O2S/c1-17-5-8-20(21(28)13-17)18-6-7-19-15-23(34-22(19)14-18)24(32)30-27(9-3-2-4-10-27)25(33)31-26(16-29)11-12-26;1-3-2/h5-8,13-15H,2-4,9-12H2,1H3,(H,30,32)(H,31,33);
InChIKeyKRAGFSYUDSVOPE-UHFFFAOYSA-N
XLogP4.48
TPSA129.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide (CID 159215589) is N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide is Cc1ccc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCCCC4)oc3c2)c(F)c1.O=S=O.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide?
The InChIKey is KRAGFSYUDSVOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3.O2S/c1-17-5-8-20(21(28)13-17)18-6-7-19-15-23(34-22(19)14-18)24(32)30-27(9-3-2-4-10-27)25(33)31-26(16-29)11-12-26;1-3-2/h5-8,13-15H,2-4,9-12H2,1H3,(H,30,32)(H,31,33);.
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide?
N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide has a molecular weight of 523.59 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-6-(2-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide;sulfur dioxide is sourced from PubChem (CID 159215589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).