2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide

C18H20ClFN2O3S — CID 124561214

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide
SMILESCC[C@H](C)NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20ClFN2O3S/c1-3-13(2)21-18(23)12-22(14-9-10-17(20)16(19)11-14)26(24,25)15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyRLHBUHOCFSLUSV-ZDUSSCGKSA-N
MW398.89 g/mol
LogP3.59
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide (PubChem CID 124561214) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide
PubChem CID124561214
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide
SMILESCC[C@H](C)NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20ClFN2O3S/c1-3-13(2)21-18(23)12-22(14-9-10-17(20)16(19)11-14)26(24,25)15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyRLHBUHOCFSLUSV-ZDUSSCGKSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 53281411
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide
CID 99130842
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 40537954
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92673919
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 46771213
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226031
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-propan-2-ylphenyl)acetamide
CID 53281200
N-[(2S)-butan-2-yl]-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172785
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43899258
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125091901
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125100767
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-ethylphenyl)acetamide
CID 53281300

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide (CID 124561214) is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide is CC[C@H](C)NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide?
The InChIKey is RLHBUHOCFSLUSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-3-13(2)21-18(23)12-22(14-9-10-17(20)16(19)11-14)26(24,25)15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide has a molecular weight of 398.89 g/mol, XLogP of 3.59, 7 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-[(2S)-butan-2-yl]acetamide is sourced from PubChem (CID 124561214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).