N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide

C22H29FN2O3S — CID 132666363

IUPACN-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCC(NC(=O)C(CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H29FN2O3S/c1-6-19(17-13-12-15(3)16(4)14-17)24-22(26)20(7-2)25(29(5,27)28)21-11-9-8-10-18(21)23/h8-14,19-20H,6-7H2,1-5H3,(H,24,26)
InChIKeyHSOVQBVVLKNROP-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.25
Rot. Bonds8

About N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide

N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 132666363) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID132666363
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC NameN-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCC(NC(=O)C(CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H29FN2O3S/c1-6-19(17-13-12-15(3)16(4)14-17)24-22(26)20(7-2)25(29(5,27)28)21-11-9-8-10-18(21)23/h8-14,19-20H,6-7H2,1-5H3,(H,24,26)
InChIKeyHSOVQBVVLKNROP-UHFFFAOYSA-N
XLogP4.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide
CID 99132848
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 99132849
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99132853
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132665204
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53288449
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 99131938
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125083737
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132835
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125048937
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125059450
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288310
(2R)-N-(2-ethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132698

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 132666363) is N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide is CCC(NC(=O)C(CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is HSOVQBVVLKNROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-6-19(17-13-12-15(3)16(4)14-17)24-22(26)20(7-2)25(29(5,27)28)21-11-9-8-10-18(21)23/h8-14,19-20H,6-7H2,1-5H3,(H,24,26).
What are the key properties of N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 420.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132666363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).