benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate

C19H20BrNO5S — CID 45355349

IUPACbenzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20BrNO5S/c1-27(24,25)12-11-17(19(23)26-13-14-7-3-2-4-8-14)21-18(22)15-9-5-6-10-16(15)20/h2-10,17H,11-13H2,1H3,(H,21,22)
InChIKeyJESYWZDDVMETIF-UHFFFAOYSA-N
MW454.34 g/mol
LogP2.73
Rot. Bonds8

About benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate

benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (PubChem CID 45355349) has the molecular formula C19H20BrNO5S and a molecular weight of 454.34 g/mol. Its IUPAC name is benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
PubChem CID45355349
Molecular FormulaC19H20BrNO5S
Molecular Weight454.34 g/mol
Exact Mass453.02
IUPAC Namebenzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20BrNO5S/c1-27(24,25)12-11-17(19(23)26-13-14-7-3-2-4-8-14)21-18(22)15-9-5-6-10-16(15)20/h2-10,17H,11-13H2,1H3,(H,21,22)
InChIKeyJESYWZDDVMETIF-UHFFFAOYSA-N
XLogP2.73
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355350
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 43056517
[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 24501013
2-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 55447239
2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 60554820
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-bromobenzamide
CID 162475674
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane
CID 158216878

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The IUPAC name of benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (CID 45355349) is benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The canonical SMILES for benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is CS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The InChIKey is JESYWZDDVMETIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5S/c1-27(24,25)12-11-17(19(23)26-13-14-7-3-2-4-8-14)21-18(22)15-9-5-6-10-16(15)20/h2-10,17H,11-13H2,1H3,(H,21,22).
What are the key properties of benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate has a molecular weight of 454.34 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 45355349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).