methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate

C16H16BrNO4S — CID 3809939

IUPACmethyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C16H16BrNO4S/c1-22-16(19)14(11-12-7-3-2-4-8-12)18-23(20,21)15-10-6-5-9-13(15)17/h2-10,14,18H,11H2,1H3
InChIKeyMSGLKAUDWZWASN-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.51
Rot. Bonds6

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

methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 3809939) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID3809939
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Namemethyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C16H16BrNO4S/c1-22-16(19)14(11-12-7-3-2-4-8-12)18-23(20,21)15-10-6-5-9-13(15)17/h2-10,14,18H,11H2,1H3
InChIKeyMSGLKAUDWZWASN-UHFFFAOYSA-N
XLogP2.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate (CID 3809939) is methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1Br.
What is the InChIKey of methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is MSGLKAUDWZWASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-22-16(19)14(11-12-7-3-2-4-8-12)18-23(20,21)15-10-6-5-9-13(15)17/h2-10,14,18H,11H2,1H3.
What are the key properties of methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate?
methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 398.28 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 3809939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).