N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide

C23H38FN3O4S — CID 140684735

IUPACN-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide
SMILESCC(=O)N1C2CCC(C3CCC(NS(C)(=O)=O)C(F)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C23H38FN3O4S/c1-14-13-26(23(29)16-5-4-6-16)22-12-18(8-10-21(22)27(14)15(2)28)17-7-9-20(19(24)11-17)25-32(3,30)31/h14,16-22,25H,4-13H2,1-3H3/t14-,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeySYJDJIYGSLDKBW-WWFGSXKLSA-N
MW471.64 g/mol
LogP2.46
Rot. Bonds4

About N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide

N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide (PubChem CID 140684735) has the molecular formula C23H38FN3O4S and a molecular weight of 471.64 g/mol. Its IUPAC name is N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide
PubChem CID140684735
Molecular FormulaC23H38FN3O4S
Molecular Weight471.64 g/mol
Exact Mass471.26
IUPAC NameN-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide
SMILESCC(=O)N1C2CCC(C3CCC(NS(C)(=O)=O)C(F)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C23H38FN3O4S/c1-14-13-26(23(29)16-5-4-6-16)22-12-18(8-10-21(22)27(14)15(2)28)17-7-9-20(19(24)11-17)25-32(3,30)31/h14,16-22,25H,4-13H2,1-3H3/t14-,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeySYJDJIYGSLDKBW-WWFGSXKLSA-N
XLogP2.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide (CID 140684735) is N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide is CC(=O)N1C2CCC(C3CCC(NS(C)(=O)=O)C(F)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C.
What is the InChIKey of N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide?
The InChIKey is SYJDJIYGSLDKBW-WWFGSXKLSA-N. The full InChI is InChI=1S/C23H38FN3O4S/c1-14-13-26(23(29)16-5-4-6-16)22-12-18(8-10-21(22)27(14)15(2)28)17-7-9-20(19(24)11-17)25-32(3,30)31/h14,16-22,25H,4-13H2,1-3H3/t14-,17?,18?,19?,20?,21?,22?/m0/s1.
What are the key properties of N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide?
N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide has a molecular weight of 471.64 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexyl]methanesulfonamide is sourced from PubChem (CID 140684735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).