N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide

C22H23F2N5O3S — CID 23158109

IUPACN-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide
SMILESCc1c(-c2ccc3c(c2)CN(CC(C)(C)NS(C)(=O)=O)C3=O)nnn1-c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N5O3S/c1-13-20(25-27-29(13)19-8-6-16(23)10-18(19)24)14-5-7-17-15(9-14)11-28(21(17)30)12-22(2,3)26-33(4,31)32/h5-10,26H,11-12H2,1-4H3
InChIKeySXRZKXULCCKGSI-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.80
Rot. Bonds6

About N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide

N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide (PubChem CID 23158109) has the molecular formula C22H23F2N5O3S and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide
PubChem CID23158109
Molecular FormulaC22H23F2N5O3S
Molecular Weight475.52 g/mol
Exact Mass475.15
IUPAC NameN-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide
SMILESCc1c(-c2ccc3c(c2)CN(CC(C)(C)NS(C)(=O)=O)C3=O)nnn1-c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N5O3S/c1-13-20(25-27-29(13)19-8-6-16(23)10-18(19)24)14-5-7-17-15(9-14)11-28(21(17)30)12-22(2,3)26-33(4,31)32/h5-10,26H,11-12H2,1-4H3
InChIKeySXRZKXULCCKGSI-UHFFFAOYSA-N
XLogP2.80
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide?
The IUPAC name of N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide (CID 23158109) is N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide is Cc1c(-c2ccc3c(c2)CN(CC(C)(C)NS(C)(=O)=O)C3=O)nnn1-c1ccc(F)cc1F.
What is the InChIKey of N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide?
The InChIKey is SXRZKXULCCKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3S/c1-13-20(25-27-29(13)19-8-6-16(23)10-18(19)24)14-5-7-17-15(9-14)11-28(21(17)30)12-22(2,3)26-33(4,31)32/h5-10,26H,11-12H2,1-4H3.
What are the key properties of N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide?
N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide has a molecular weight of 475.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-methylpropan-2-yl]methanesulfonamide is sourced from PubChem (CID 23158109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).