[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C21H24BrNO5S — CID 2925146

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO5S/c1-4-15(3)20(23-29(26,27)18-11-5-14(2)6-12-18)21(25)28-13-19(24)16-7-9-17(22)10-8-16/h5-12,15,20,23H,4,13H2,1-3H3
InChIKeyGXSSOZLFLKQNMP-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.88
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 2925146) has the molecular formula C21H24BrNO5S and a molecular weight of 482.40 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID2925146
Molecular FormulaC21H24BrNO5S
Molecular Weight482.40 g/mol
Exact Mass481.06
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO5S/c1-4-15(3)20(23-29(26,27)18-11-5-14(2)6-12-18)21(25)28-13-19(24)16-7-9-17(22)10-8-16/h5-12,15,20,23H,4,13H2,1-3H3
InChIKeyGXSSOZLFLKQNMP-UHFFFAOYSA-N
XLogP3.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2S,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010775
[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010766
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878247
(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173826
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 4564914
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 55307019
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 2925146) is [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is GXSSOZLFLKQNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5S/c1-4-15(3)20(23-29(26,27)18-11-5-14(2)6-12-18)21(25)28-13-19(24)16-7-9-17(22)10-8-16/h5-12,15,20,23H,4,13H2,1-3H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 482.40 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 2925146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).