N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide

C21H24ClFN2O5S — CID 46612461

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCS(C)(=O)=O)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN2O5S/c1-25(13-15-16(22)8-6-9-17(15)23)21(27)18(11-12-31(3,28)29)24-20(26)14-7-4-5-10-19(14)30-2/h4-10,18H,11-13H2,1-3H3,(H,24,26)
InChIKeyAHGGOMUTXVNTJC-UHFFFAOYSA-N
MW470.95 g/mol
LogP2.68
Rot. Bonds9

About N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 46612461) has the molecular formula C21H24ClFN2O5S and a molecular weight of 470.95 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID46612461
Molecular FormulaC21H24ClFN2O5S
Molecular Weight470.95 g/mol
Exact Mass470.11
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCS(C)(=O)=O)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN2O5S/c1-25(13-15-16(22)8-6-9-17(15)23)21(27)18(11-12-31(3,28)29)24-20(26)14-7-4-5-10-19(14)30-2/h4-10,18H,11-13H2,1-3H3,(H,24,26)
InChIKeyAHGGOMUTXVNTJC-UHFFFAOYSA-N
XLogP2.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55330671
N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55407369
N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9210198
N-[(2-chloro-6-fluorophenyl)methyl]-2-(2-methoxyethoxy)-N-methylbenzamide
CID 55997962
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18080513
N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46612145
N-[(2-chloro-6-fluorophenyl)methyl]-2-(methanesulfonamido)-N-methylbenzamide
CID 51162479
N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9039908
(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpentanamide
CID 93367493
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide
CID 95305607
2-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 31182281
N-[(2-chloro-6-fluorophenyl)methyl]-5-(diethylsulfamoyl)-2-methoxy-N-methylbenzamide
CID 39914710

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 46612461) is N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCS(C)(=O)=O)C(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is AHGGOMUTXVNTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O5S/c1-25(13-15-16(22)8-6-9-17(15)23)21(27)18(11-12-31(3,28)29)24-20(26)14-7-4-5-10-19(14)30-2/h4-10,18H,11-13H2,1-3H3,(H,24,26).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 470.95 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46612461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).