4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide

C21H26F2N2O3S — CID 99132514

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26F2N2O3S/c1-14-7-8-15(2)18(12-14)16(3)24-21(26)6-5-11-25(29(4,27)28)17-9-10-19(22)20(23)13-17/h7-10,12-13,16H,5-6,11H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyPFDVVHRNTWDIFI-INIZCTEOSA-N
MW424.51 g/mol
LogP4.01
Rot. Bonds8

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide (PubChem CID 99132514) has the molecular formula C21H26F2N2O3S and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
PubChem CID99132514
Molecular FormulaC21H26F2N2O3S
Molecular Weight424.51 g/mol
Exact Mass424.16
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26F2N2O3S/c1-14-7-8-15(2)18(12-14)16(3)24-21(26)6-5-11-25(29(4,27)28)17-9-10-19(22)20(23)13-17/h7-10,12-13,16H,5-6,11H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyPFDVVHRNTWDIFI-INIZCTEOSA-N
XLogP4.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130773
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 124561496
N-[1-(2,5-dimethylphenyl)ethyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 53287004
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133256896
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100500032
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132553
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 99132446

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide (CID 99132514) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide is Cc1ccc(C)c([C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The InChIKey is PFDVVHRNTWDIFI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26F2N2O3S/c1-14-7-8-15(2)18(12-14)16(3)24-21(26)6-5-11-25(29(4,27)28)17-9-10-19(22)20(23)13-17/h7-10,12-13,16H,5-6,11H2,1-4H3,(H,24,26)/t16-/m0/s1.
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide has a molecular weight of 424.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide is sourced from PubChem (CID 99132514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).