ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate

C19H22BrNO4S — CID 3287288

IUPACethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1CC
InChIInChI=1S/C19H22BrNO4S/c1-3-15-13-16(20)10-11-18(15)26(23,24)21-17(19(22)25-4-2)12-14-8-6-5-7-9-14/h5-11,13,17,21H,3-4,12H2,1-2H3
InChIKeyDNYCMYSAJOZXPO-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.46
Rot. Bonds8

About ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate

ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 3287288) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID3287288
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Nameethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1CC
InChIInChI=1S/C19H22BrNO4S/c1-3-15-13-16(20)10-11-18(15)26(23,24)21-17(19(22)25-4-2)12-14-8-6-5-7-9-14/h5-11,13,17,21H,3-4,12H2,1-2H3
InChIKeyDNYCMYSAJOZXPO-UHFFFAOYSA-N
XLogP3.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 5018434
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 3703624
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 3406154
(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115177
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 45479958
ethyl 2-[4-[(4-bromo-2-ethylphenyl)sulfonylamino]phenyl]acetate
CID 4984042
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
methyl 2-[(2-ethylphenyl)sulfonylamino]-3-pyridin-4-ylpropanoate
CID 167924559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate (CID 3287288) is ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1CC.
What is the InChIKey of ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is DNYCMYSAJOZXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-3-15-13-16(20)10-11-18(15)26(23,24)21-17(19(22)25-4-2)12-14-8-6-5-7-9-14/h5-11,13,17,21H,3-4,12H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate?
ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 440.36 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 3287288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).