4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide

C21H26F2N2O3S — CID 100500032

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
SMILESCCc1ccc([C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26F2N2O3S/c1-4-16-7-9-17(10-8-16)15(2)24-21(26)6-5-13-25(29(3,27)28)18-11-12-19(22)20(23)14-18/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyVJRWKRXMMJKAJG-HNNXBMFYSA-N
MW424.51 g/mol
LogP3.95
Rot. Bonds9

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

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide (PubChem CID 100500032) 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-(4-ethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
PubChem CID100500032
Molecular FormulaC21H26F2N2O3S
Molecular Weight424.51 g/mol
Exact Mass424.16
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
SMILESCCc1ccc([C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26F2N2O3S/c1-4-16-7-9-17(10-8-16)15(2)24-21(26)6-5-13-25(29(3,27)28)18-11-12-19(22)20(23)14-18/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyVJRWKRXMMJKAJG-HNNXBMFYSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 133163045
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118
N-[1-(4-tert-butylphenyl)ethyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 132673257
N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133199763
4-(4-ethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53286515
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132514
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131677
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53286904
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 124561496
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30253344
2-(4-ethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100701915

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide (CID 100500032) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide is CCc1ccc([C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide?
The InChIKey is VJRWKRXMMJKAJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26F2N2O3S/c1-4-16-7-9-17(10-8-16)15(2)24-21(26)6-5-13-25(29(3,27)28)18-11-12-19(22)20(23)14-18/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,26)/t15-/m0/s1.
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide has a molecular weight of 424.51 g/mol, XLogP of 3.95, 9 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-(4-ethylphenyl)ethyl]butanamide is sourced from PubChem (CID 100500032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).