N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide

C20H23FN2O5S — CID 40645630

IUPACN-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
SMILESCC[C@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23FN2O5S/c1-3-14(2)22-20(24)13-23(16-6-4-15(21)5-7-16)29(25,26)17-8-9-18-19(12-17)28-11-10-27-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyUVFUSVPBUBFFTC-AWEZNQCLSA-N
MW422.48 g/mol
LogP2.71
Rot. Bonds7

About N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide

N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide (PubChem CID 40645630) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
PubChem CID40645630
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC NameN-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
SMILESCC[C@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23FN2O5S/c1-3-14(2)22-20(24)13-23(16-6-4-15(21)5-7-16)29(25,26)17-8-9-18-19(12-17)28-11-10-27-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyUVFUSVPBUBFFTC-AWEZNQCLSA-N
XLogP2.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898371
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46771302
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30245032
N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132752497
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100545321
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125093698
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125093697
2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226926
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133165103
N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide
CID 43899845
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-ethylsulfanylphenyl)acetamide
CID 38013012
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 1075546

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide (CID 40645630) is N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide is CC[C@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?
The InChIKey is UVFUSVPBUBFFTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-3-14(2)22-20(24)13-23(16-6-4-15(21)5-7-16)29(25,26)17-8-9-18-19(12-17)28-11-10-27-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide has a molecular weight of 422.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide is sourced from PubChem (CID 40645630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).