N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide

C21H27FN2O5S — CID 43905700

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NC(C)c1ccc(OC)c(OC)c1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27FN2O5S/c1-6-18(24(30(5,26)27)17-10-8-16(22)9-11-17)21(25)23-14(2)15-7-12-19(28-3)20(13-15)29-4/h7-14,18H,6H2,1-5H3,(H,23,25)
InChIKeyINZSOMYAKZUBCJ-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.26
Rot. Bonds9

About N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 43905700) has the molecular formula C21H27FN2O5S and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID43905700
Molecular FormulaC21H27FN2O5S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NC(C)c1ccc(OC)c(OC)c1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27FN2O5S/c1-6-18(24(30(5,26)27)17-10-8-16(22)9-11-17)21(25)23-14(2)15-7-12-19(28-3)20(13-15)29-4/h7-14,18H,6H2,1-5H3,(H,23,25)
InChIKeyINZSOMYAKZUBCJ-UHFFFAOYSA-N
XLogP3.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 43886469
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172697
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172695
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125048937
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93486268
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125044200
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125042859
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190723
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125063750
N-[1-(4-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132663188
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide
CID 94027641

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 43905700) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide is CCC(C(=O)NC(C)c1ccc(OC)c(OC)c1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is INZSOMYAKZUBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O5S/c1-6-18(24(30(5,26)27)17-10-8-16(22)9-11-17)21(25)23-14(2)15-7-12-19(28-3)20(13-15)29-4/h7-14,18H,6H2,1-5H3,(H,23,25).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 438.52 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 43905700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).