N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide

C27H30FN3O5S — CID 25117754

IUPACN-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C27H30FN3O5S/c1-16-7-8-17(28)13-23(16)36-15-21-19(11-12-22-25(21)31(4)26(32)27(2,3)29-22)20-10-9-18(14-24(20)35-5)30-37(6,33)34/h7-14,29-30H,15H2,1-6H3
InChIKeyNUDYTTMBZCKERI-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.93
Rot. Bonds7

About N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide

N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide (PubChem CID 25117754) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide
PubChem CID25117754
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC NameN-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C27H30FN3O5S/c1-16-7-8-17(28)13-23(16)36-15-21-19(11-12-22-25(21)31(4)26(32)27(2,3)29-22)20-10-9-18(14-24(20)35-5)30-37(6,33)34/h7-14,29-30H,15H2,1-6H3
InChIKeyNUDYTTMBZCKERI-UHFFFAOYSA-N
XLogP4.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide (CID 25117754) is N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide?
The InChIKey is NUDYTTMBZCKERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-16-7-8-17(28)13-23(16)36-15-21-19(11-12-22-25(21)31(4)26(32)27(2,3)29-22)20-10-9-18(14-24(20)35-5)30-37(6,33)34/h7-14,29-30H,15H2,1-6H3.
What are the key properties of N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide?
N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide has a molecular weight of 527.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 25117754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).