N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide

C25H22F2N2O5S — CID 58564565

IUPACN-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1
InChIInChI=1S/C25H22F2N2O5S/c1-35(31,32)28-15-16-5-7-17(8-6-16)20-4-2-3-19(29-20)14-23(30)24(11-12-24)18-9-10-21-22(13-18)34-25(26,27)33-21/h2-10,13,28H,11-12,14-15H2,1H3
InChIKeyMOQUJBHOEKOSKQ-UHFFFAOYSA-N
MW500.52 g/mol
LogP3.96
Rot. Bonds8

About N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide

N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide (PubChem CID 58564565) has the molecular formula C25H22F2N2O5S and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide
PubChem CID58564565
Molecular FormulaC25H22F2N2O5S
Molecular Weight500.52 g/mol
Exact Mass500.12
IUPAC NameN-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1
InChIInChI=1S/C25H22F2N2O5S/c1-35(31,32)28-15-16-5-7-17(8-6-16)20-4-2-3-19(29-20)14-23(30)24(11-12-24)18-9-10-21-22(13-18)34-25(26,27)33-21/h2-10,13,28H,11-12,14-15H2,1H3
InChIKeyMOQUJBHOEKOSKQ-UHFFFAOYSA-N
XLogP3.96
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide (CID 58564565) is N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.
What is the InChIKey of N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide?
The InChIKey is MOQUJBHOEKOSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O5S/c1-35(31,32)28-15-16-5-7-17(8-6-16)20-4-2-3-19(29-20)14-23(30)24(11-12-24)18-9-10-21-22(13-18)34-25(26,27)33-21/h2-10,13,28H,11-12,14-15H2,1H3.
What are the key properties of N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide?
N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide has a molecular weight of 500.52 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58564565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).