ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate

C18H20BrNO5S — CID 5018434

IUPACethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C18H20BrNO5S/c1-3-25-18(21)15(11-13-7-5-4-6-8-13)20-26(22,23)17-12-14(19)9-10-16(17)24-2/h4-10,12,15,20H,3,11H2,1-2H3
InChIKeySRHJOEDOHDYGRP-UHFFFAOYSA-N
MW442.33 g/mol
LogP2.91
Rot. Bonds8

About ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate

ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 5018434) has the molecular formula C18H20BrNO5S and a molecular weight of 442.33 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID5018434
Molecular FormulaC18H20BrNO5S
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC Nameethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C18H20BrNO5S/c1-3-25-18(21)15(11-13-7-5-4-6-8-13)20-26(22,23)17-12-14(19)9-10-16(17)24-2/h4-10,12,15,20H,3,11H2,1-2H3
InChIKeySRHJOEDOHDYGRP-UHFFFAOYSA-N
XLogP2.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115177
ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3287288
[(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
CID 156698276
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]pentanoic acid
CID 43631274
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 28539637
(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]hexanoic acid
CID 104934669
(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115181
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 5010520
N-butyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871027
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 78907344
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate (CID 5018434) is ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is SRHJOEDOHDYGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5S/c1-3-25-18(21)15(11-13-7-5-4-6-8-13)20-26(22,23)17-12-14(19)9-10-16(17)24-2/h4-10,12,15,20H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate?
ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 442.33 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 5018434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).