2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide

C23H22ClFN2O3S — CID 99130842

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22ClFN2O3S/c1-2-22(17-9-5-3-6-10-17)26-23(28)16-27(18-13-14-21(25)20(24)15-18)31(29,30)19-11-7-4-8-12-19/h3-15,22H,2,16H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyJNBKGEZSXJKYFJ-QFIPXVFZSA-N
MW460.96 g/mol
LogP4.94
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide (PubChem CID 99130842) has the molecular formula C23H22ClFN2O3S and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide
PubChem CID99130842
Molecular FormulaC23H22ClFN2O3S
Molecular Weight460.96 g/mol
Exact Mass460.10
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22ClFN2O3S/c1-2-22(17-9-5-3-6-10-17)26-23(28)16-27(18-13-14-21(25)20(24)15-18)31(29,30)19-11-7-4-8-12-19/h3-15,22H,2,16H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyJNBKGEZSXJKYFJ-QFIPXVFZSA-N
XLogP4.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1S)-1-phenylpropyl]acetamide
CID 30305609
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide
CID 124561214
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1-phenylpropyl)acetamide
CID 43902119
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 46771213
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-(1-phenylpropyl)acetamide
CID 43908428
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 53281411
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(1-phenylpropyl)acetamide
CID 43901870
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92673919
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(1-phenylpropyl)acetamide
CID 132611241
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94012819
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(1-phenylpropyl)acetamide
CID 43902090
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305612

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide (CID 99130842) is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide is CC[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide?
The InChIKey is JNBKGEZSXJKYFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22ClFN2O3S/c1-2-22(17-9-5-3-6-10-17)26-23(28)16-27(18-13-14-21(25)20(24)15-18)31(29,30)19-11-7-4-8-12-19/h3-15,22H,2,16H2,1H3,(H,26,28)/t22-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide has a molecular weight of 460.96 g/mol, XLogP of 4.94, 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-[(1S)-1-phenylpropyl]acetamide is sourced from PubChem (CID 99130842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).