N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C21H25FN2O5S — CID 133230308

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC(NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25FN2O5S/c1-15(16-5-10-19-20(14-16)29-13-12-28-19)23-21(25)4-3-11-24(30(2,26)27)18-8-6-17(22)7-9-18/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,25)
InChIKeyYOZLOVRDIIDKGQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.02
Rot. Bonds8

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 133230308) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID133230308
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC(NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25FN2O5S/c1-15(16-5-10-19-20(14-16)29-13-12-28-19)23-21(25)4-3-11-24(30(2,26)27)18-8-6-17(22)7-9-18/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,25)
InChIKeyYOZLOVRDIIDKGQ-UHFFFAOYSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133230550
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 125063442
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133165013
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53286904
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 133230564
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide
CID 53287778
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 125063454
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898371
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133165103

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 133230308) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CC(NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is YOZLOVRDIIDKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-15(16-5-10-19-20(14-16)29-13-12-28-19)23-21(25)4-3-11-24(30(2,26)27)18-8-6-17(22)7-9-18/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 436.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133230308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).