methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate

C18H19BrN2O5S — CID 3256543

IUPACmethyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O5S/c1-26-18(23)16(11-13-5-3-2-4-6-13)21-17(22)12-20-27(24,25)15-9-7-14(19)8-10-15/h2-10,16,20H,11-12H2,1H3,(H,21,22)
InChIKeyNBXIBUUJLOHYCS-UHFFFAOYSA-N
MW455.33 g/mol
LogP1.63
Rot. Bonds8

About methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate

methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 3256543) has the molecular formula C18H19BrN2O5S and a molecular weight of 455.33 g/mol. Its IUPAC name is methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID3256543
Molecular FormulaC18H19BrN2O5S
Molecular Weight455.33 g/mol
Exact Mass454.02
IUPAC Namemethyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O5S/c1-26-18(23)16(11-13-5-3-2-4-6-13)21-17(22)12-20-27(24,25)15-9-7-14(19)8-10-15/h2-10,16,20H,11-12H2,1H3,(H,21,22)
InChIKeyNBXIBUUJLOHYCS-UHFFFAOYSA-N
XLogP1.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate 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

methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid
CID 151128390
methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
CID 123945198
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate
CID 9375743
methyl 2-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55936701
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
CID 103493729
methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 10972119
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate (CID 3256543) is methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is NBXIBUUJLOHYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5S/c1-26-18(23)16(11-13-5-3-2-4-6-13)21-17(22)12-20-27(24,25)15-9-7-14(19)8-10-15/h2-10,16,20H,11-12H2,1H3,(H,21,22).
What are the key properties of methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 455.33 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3256543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).