ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate

C20H23BrN2O8S2 — CID 19032738

IUPACethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C(COS(C)(=O)=O)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H23BrN2O8S2/c1-3-30-19(24)12-14-4-8-16(9-5-14)22-20(25)18(13-31-32(2,26)27)23-33(28,29)17-10-6-15(21)7-11-17/h4-11,18,23H,3,12-13H2,1-2H3,(H,22,25)
InChIKeyXBPHULCBOULRCS-UHFFFAOYSA-N
MW563.45 g/mol
LogP1.82
Rot. Bonds11

About ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate

ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate (PubChem CID 19032738) has the molecular formula C20H23BrN2O8S2 and a molecular weight of 563.45 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate
PubChem CID19032738
Molecular FormulaC20H23BrN2O8S2
Molecular Weight563.45 g/mol
Exact Mass562.01
IUPAC Nameethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C(COS(C)(=O)=O)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H23BrN2O8S2/c1-3-30-19(24)12-14-4-8-16(9-5-14)22-20(25)18(13-31-32(2,26)27)23-33(28,29)17-10-6-15(21)7-11-17/h4-11,18,23H,3,12-13H2,1-2H3,(H,22,25)
InChIKeyXBPHULCBOULRCS-UHFFFAOYSA-N
XLogP1.82
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
CID 67706856
ethyl 2-[4-[(4-bromophenyl)sulfonylamino]phenyl]acetate
CID 2416586
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855
2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
CID 19032833
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate
CID 54316364
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
CID 67706793
ethyl 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
CID 19032871
2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 19032889
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 94534114
ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
CID 1007981
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate
CID 54050966

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate (CID 19032738) is ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)C(COS(C)(=O)=O)NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate?
The InChIKey is XBPHULCBOULRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O8S2/c1-3-30-19(24)12-14-4-8-16(9-5-14)22-20(25)18(13-31-32(2,26)27)23-33(28,29)17-10-6-15(21)7-11-17/h4-11,18,23H,3,12-13H2,1-2H3,(H,22,25).
What are the key properties of ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate has a molecular weight of 563.45 g/mol, XLogP of 1.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate is sourced from PubChem (CID 19032738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).