6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C25H24F3NO5S — CID 166595977

IUPAC6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCC2CC2(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C25H24F3NO5S/c1-13(2)15-5-6-20(33-12-17-11-25(17,27)28)23(9-15)35(31,32)29-24(30)22-10-18-19(26)7-16(14-3-4-14)8-21(18)34-22/h5-10,13-14,17H,3-4,11-12H2,1-2H3,(H,29,30)
InChIKeyBQIZEXABBXMKLZ-UHFFFAOYSA-N
MW507.53 g/mol
LogP5.73
Rot. Bonds8

About 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595977) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595977
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCC2CC2(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C25H24F3NO5S/c1-13(2)15-5-6-20(33-12-17-11-25(17,27)28)23(9-15)35(31,32)29-24(30)22-10-18-19(26)7-16(14-3-4-14)8-21(18)34-22/h5-10,13-14,17H,3-4,11-12H2,1-2H3,(H,29,30)
InChIKeyBQIZEXABBXMKLZ-UHFFFAOYSA-N
XLogP5.73
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595977) is 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CC(C)c1ccc(OCC2CC2(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1.
What is the InChIKey of 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is BQIZEXABBXMKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-13(2)15-5-6-20(33-12-17-11-25(17,27)28)23(9-15)35(31,32)29-24(30)22-10-18-19(26)7-16(14-3-4-14)8-21(18)34-22/h5-10,13-14,17H,3-4,11-12H2,1-2H3,(H,29,30).
What are the key properties of 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 507.53 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[2-[(2,2-difluorocyclopropyl)methoxy]-5-propan-2-ylphenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).