N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide

C25H25F2N3O4S — CID 166697210

IUPACN-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(COc2ccc(F)cc2F)C[C@@H]1C
InChIInChI=1S/C25H25F2N3O4S/c1-16-14-29(15-34-25-11-7-20(26)13-22(25)27)24-12-19(6-10-23(24)30(16)17(2)31)18-4-8-21(9-5-18)28-35(3,32)33/h4-13,16,28H,14-15H2,1-3H3/t16-/m0/s1
InChIKeyZUNOVHMNVPOEEI-INIZCTEOSA-N
MW501.56 g/mol
LogP4.60
Rot. Bonds6

About N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide

N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide (PubChem CID 166697210) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
PubChem CID166697210
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC NameN-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(COc2ccc(F)cc2F)C[C@@H]1C
InChIInChI=1S/C25H25F2N3O4S/c1-16-14-29(15-34-25-11-7-20(26)13-22(25)27)24-12-19(6-10-23(24)30(16)17(2)31)18-4-8-21(9-5-18)28-35(3,32)33/h4-13,16,28H,14-15H2,1-3H3/t16-/m0/s1
InChIKeyZUNOVHMNVPOEEI-INIZCTEOSA-N
XLogP4.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide (CID 166697210) is N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide is CC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(COc2ccc(F)cc2F)C[C@@H]1C.
What is the InChIKey of N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
The InChIKey is ZUNOVHMNVPOEEI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-16-14-29(15-34-25-11-7-20(26)13-22(25)27)24-12-19(6-10-23(24)30(16)17(2)31)18-4-8-21(9-5-18)28-35(3,32)33/h4-13,16,28H,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide has a molecular weight of 501.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 166697210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).