[(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate

C21H24BrNO4S — CID 163919873

IUPAC[(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESC/C=C\COC(=O)C(CNS(=O)(=O)c1ccc(C)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO4S/c1-3-4-13-27-21(24)18(14-17-7-9-19(22)10-8-17)15-23-28(25,26)20-11-5-16(2)6-12-20/h3-12,18,23H,13-15H2,1-2H3/b4-3-
InChIKeyQZMVHNUUAGADHT-ARJAWSKDSA-N
MW466.40 g/mol
LogP4.01
Rot. Bonds9

About [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate

[(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 163919873) has the molecular formula C21H24BrNO4S and a molecular weight of 466.40 g/mol. Its IUPAC name is [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID163919873
Molecular FormulaC21H24BrNO4S
Molecular Weight466.40 g/mol
Exact Mass465.06
IUPAC Name[(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESC/C=C\COC(=O)C(CNS(=O)(=O)c1ccc(C)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO4S/c1-3-4-13-27-21(24)18(14-17-7-9-19(22)10-8-17)15-23-28(25,26)20-11-5-16(2)6-12-20/h3-12,18,23H,13-15H2,1-2H3/b4-3-
InChIKeyQZMVHNUUAGADHT-ARJAWSKDSA-N
XLogP4.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
CID 103493729
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate
CID 102087105
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
1-(4-bromophenyl)-3-[[(4-methylphenyl)sulfonylamino]methyl]urea
CID 19133960
[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55475988
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
3-[(4-bromophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168161

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 163919873) is [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate is C/C=C\COC(=O)C(CNS(=O)(=O)c1ccc(C)cc1)Cc1ccc(Br)cc1.
What is the InChIKey of [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is QZMVHNUUAGADHT-ARJAWSKDSA-N. The full InChI is InChI=1S/C21H24BrNO4S/c1-3-4-13-27-21(24)18(14-17-7-9-19(22)10-8-17)15-23-28(25,26)20-11-5-16(2)6-12-20/h3-12,18,23H,13-15H2,1-2H3/b4-3-.
What are the key properties of [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate?
[(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 466.40 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 163919873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).