2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide

C19H23BrN2O3S — CID 28632601

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H23BrN2O3S/c1-13-8-9-18(14(2)10-13)15(3)21-19(23)12-22(26(4,24)25)17-7-5-6-16(20)11-17/h5-11,15H,12H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyPGFMRTUHHWCAKC-HNNXBMFYSA-N
MW439.38 g/mol
LogP3.71
Rot. Bonds6

About 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide (PubChem CID 28632601) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
PubChem CID28632601
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H23BrN2O3S/c1-13-8-9-18(14(2)10-13)15(3)21-19(23)12-22(26(4,24)25)17-7-5-6-16(20)11-17/h5-11,15H,12H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyPGFMRTUHHWCAKC-HNNXBMFYSA-N
XLogP3.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 92646225
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 43894135
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 28564236
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 92671694
2-(4-bromo-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 30219947
N-[1-(2,4-dimethylphenyl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
CID 43895647
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30274731
2-(3-bromo-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 38006149
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 28631720
N-[1-(2,5-dimethylphenyl)ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43895754
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 30248471

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide (CID 28632601) is 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide is Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide?
The InChIKey is PGFMRTUHHWCAKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-13-8-9-18(14(2)10-13)15(3)21-19(23)12-22(26(4,24)25)17-7-5-6-16(20)11-17/h5-11,15H,12H2,1-4H3,(H,21,23)/t15-/m0/s1.
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide has a molecular weight of 439.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 28632601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).