2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide

C22H21BrN2O3S — CID 40899188

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BrN2O3S/c1-17(18-8-4-2-5-9-18)24-22(26)16-25(20-14-12-19(23)13-15-20)29(27,28)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyXMNVOXCSKXWTLZ-QGZVFWFLSA-N
MW473.39 g/mol
LogP4.52
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 40899188) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID40899188
Molecular FormulaC22H21BrN2O3S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BrN2O3S/c1-17(18-8-4-2-5-9-18)24-22(26)16-25(20-14-12-19(23)13-15-20)29(27,28)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyXMNVOXCSKXWTLZ-QGZVFWFLSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304216
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(1-phenylethyl)acetamide
CID 2888862
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133191956
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2262069
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2271201
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3458879
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[(1R)-1-phenylethyl]acetamide
CID 30257133
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30303633
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92684237
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94863984
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide
CID 98053757

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide (CID 40899188) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is XMNVOXCSKXWTLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-17(18-8-4-2-5-9-18)24-22(26)16-25(20-14-12-19(23)13-15-20)29(27,28)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3,(H,24,26)/t17-/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 473.39 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 40899188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).