N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C18H20F2N2O4S — CID 100745930

IUPACN-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)Nc2c(F)cccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C18H20F2N2O4S/c1-26-14-7-3-6-13(12-14)22(27(2,24)25)11-5-10-17(23)21-18-15(19)8-4-9-16(18)20/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,23)
InChIKeyLXGHTPPAUZHOOV-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.16
Rot. Bonds8

About N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide

N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100745930) has the molecular formula C18H20F2N2O4S and a molecular weight of 398.43 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID100745930
Molecular FormulaC18H20F2N2O4S
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC NameN-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)Nc2c(F)cccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C18H20F2N2O4S/c1-26-14-7-3-6-13(12-14)22(27(2,24)25)11-5-10-17(23)21-18-15(19)8-4-9-16(18)20/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,23)
InChIKeyLXGHTPPAUZHOOV-UHFFFAOYSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-difluorophenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 21372888
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 53288234
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100671561
N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070417
3-(3-methoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 113144621
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-phenoxypropan-2-yl]butanamide
CID 125057323
4-(3-methoxy-N-methylsulfonylanilino)-N-(1-phenoxypropan-2-yl)butanamide
CID 133184345
3-(3-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 113144562
N-(2,3-dimethylphenyl)-3-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 113144630
2-(4-fluorophenyl)-N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]acetamide
CID 113070438
methyl 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100734777

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 100745930) is N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide is COc1cccc(N(CCCC(=O)Nc2c(F)cccc2F)S(C)(=O)=O)c1.
What is the InChIKey of N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is LXGHTPPAUZHOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S/c1-26-14-7-3-6-13(12-14)22(27(2,24)25)11-5-10-17(23)21-18-15(19)8-4-9-16(18)20/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 398.43 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100745930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).