2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide

C22H29FN2O4S — CID 132670809

IUPAC2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)C(C)N(c2cccc(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29FN2O4S/c1-15(2)13-21(17-9-11-20(29-4)12-10-17)24-22(26)16(3)25(30(5,27)28)19-8-6-7-18(23)14-19/h6-12,14-16,21H,13H2,1-5H3,(H,24,26)
InChIKeyOQBPMPDXKRKSLC-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.89
Rot. Bonds9

About 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide

2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide (PubChem CID 132670809) has the molecular formula C22H29FN2O4S and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide.

Molecular Properties

Compound Name2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
PubChem CID132670809
Molecular FormulaC22H29FN2O4S
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)C(C)N(c2cccc(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29FN2O4S/c1-15(2)13-21(17-9-11-20(29-4)12-10-17)24-22(26)16(3)25(30(5,27)28)19-8-6-7-18(23)14-19/h6-12,14-16,21H,13H2,1-5H3,(H,24,26)
InChIKeyOQBPMPDXKRKSLC-UHFFFAOYSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 99132773
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
CID 30387919
(2R)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 99132688
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28567008
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 99951886
(2R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 99951888
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28578676
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 92675295
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 94019997
2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 43907550
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125044125

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The IUPAC name of 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide (CID 132670809) is 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide.
What is the SMILES notation for 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The canonical SMILES for 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide is COc1ccc(C(CC(C)C)NC(=O)C(C)N(c2cccc(F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The InChIKey is OQBPMPDXKRKSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4S/c1-15(2)13-21(17-9-11-20(29-4)12-10-17)24-22(26)16(3)25(30(5,27)28)19-8-6-7-18(23)14-19/h6-12,14-16,21H,13H2,1-5H3,(H,24,26).
What are the key properties of 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide has a molecular weight of 436.55 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide is sourced from PubChem (CID 132670809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).