N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide

C26H24F2N2O5S — CID 58347275

IUPACN-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(CNS(C)(=O)=O)c1
InChIInChI=1S/C26H24F2N2O5S/c1-16-6-8-20(30-24(16)18-5-3-4-17(12-18)15-29-36(2,32)33)14-23(31)25(10-11-25)19-7-9-21-22(13-19)35-26(27,28)34-21/h3-9,12-13,29H,10-11,14-15H2,1-2H3
InChIKeyMYBCNVXVEVTGRO-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.27
Rot. Bonds8

About N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide

N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide (PubChem CID 58347275) has the molecular formula C26H24F2N2O5S and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide
PubChem CID58347275
Molecular FormulaC26H24F2N2O5S
Molecular Weight514.55 g/mol
Exact Mass514.14
IUPAC NameN-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(CNS(C)(=O)=O)c1
InChIInChI=1S/C26H24F2N2O5S/c1-16-6-8-20(30-24(16)18-5-3-4-17(12-18)15-29-36(2,32)33)14-23(31)25(10-11-25)19-7-9-21-22(13-19)35-26(27,28)34-21/h3-9,12-13,29H,10-11,14-15H2,1-2H3
InChIKeyMYBCNVXVEVTGRO-UHFFFAOYSA-N
XLogP4.27
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide (CID 58347275) is N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(CNS(C)(=O)=O)c1.
What is the InChIKey of N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide?
The InChIKey is MYBCNVXVEVTGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O5S/c1-16-6-8-20(30-24(16)18-5-3-4-17(12-18)15-29-36(2,32)33)14-23(31)25(10-11-25)19-7-9-21-22(13-19)35-26(27,28)34-21/h3-9,12-13,29H,10-11,14-15H2,1-2H3.
What are the key properties of N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide?
N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide has a molecular weight of 514.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58347275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).