2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide

C21H26ClFN2O3S — CID 53281411

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H26ClFN2O3S/c1-14(2)21(15(3)4)24-20(26)13-25(16-10-11-19(23)18(22)12-16)29(27,28)17-8-6-5-7-9-17/h5-12,14-15,21H,13H2,1-4H3,(H,24,26)
InChIKeyNFZINOYUPGDJQN-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.47
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide (PubChem CID 53281411) has the molecular formula C21H26ClFN2O3S and a molecular weight of 440.97 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
PubChem CID53281411
Molecular FormulaC21H26ClFN2O3S
Molecular Weight440.97 g/mol
Exact Mass440.13
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H26ClFN2O3S/c1-14(2)21(15(3)4)24-20(26)13-25(16-10-11-19(23)18(22)12-16)29(27,28)17-8-6-5-7-9-17/h5-12,14-15,21H,13H2,1-4H3,(H,24,26)
InChIKeyNFZINOYUPGDJQN-UHFFFAOYSA-N
XLogP4.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide
CID 124561214
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2284373
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide
CID 99130842
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 46771213
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-propan-2-ylphenyl)acetamide
CID 53281200
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92673919
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2251303
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(3-methylbutan-2-yl)acetamide
CID 133244931
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43899258
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2238379
3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid
CID 50893221
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902194

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide (CID 53281411) is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide is CC(C)C(NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)C(C)C.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide?
The InChIKey is NFZINOYUPGDJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O3S/c1-14(2)21(15(3)4)24-20(26)13-25(16-10-11-19(23)18(22)12-16)29(27,28)17-8-6-5-7-9-17/h5-12,14-15,21H,13H2,1-4H3,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide has a molecular weight of 440.97 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide is sourced from PubChem (CID 53281411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).