N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide

C26H28FNO5S — CID 166595558

IUPACN-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)(C)c1ccc(OCC2CC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C26H28FNO5S/c1-26(2,3)18-8-9-21(32-14-15-4-5-15)24(12-18)34(30,31)28-25(29)23-13-19-20(27)10-17(16-6-7-16)11-22(19)33-23/h8-13,15-16H,4-7,14H2,1-3H3,(H,28,29)
InChIKeyZSWQMHRIIJJJGY-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.65
Rot. Bonds7

About N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide

N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595558) has the molecular formula C26H28FNO5S and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595558
Molecular FormulaC26H28FNO5S
Molecular Weight485.58 g/mol
Exact Mass485.17
IUPAC NameN-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)(C)c1ccc(OCC2CC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C26H28FNO5S/c1-26(2,3)18-8-9-21(32-14-15-4-5-15)24(12-18)34(30,31)28-25(29)23-13-19-20(27)10-17(16-6-7-16)11-22(19)33-23/h8-13,15-16H,4-7,14H2,1-3H3,(H,28,29)
InChIKeyZSWQMHRIIJJJGY-UHFFFAOYSA-N
XLogP5.65
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595558) is N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is CC(C)(C)c1ccc(OCC2CC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1.
What is the InChIKey of N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is ZSWQMHRIIJJJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5S/c1-26(2,3)18-8-9-21(32-14-15-4-5-15)24(12-18)34(30,31)28-25(29)23-13-19-20(27)10-17(16-6-7-16)11-22(19)33-23/h8-13,15-16H,4-7,14H2,1-3H3,(H,28,29).
What are the key properties of N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-(cyclopropylmethoxy)phenyl]sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).