methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate

C20H24BrNO6S — CID 55434640

IUPACmethyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NC(CC(=O)OC)c2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C20H24BrNO6S/c1-4-27-18-11-10-16(12-19(18)28-5-2)29(24,25)22-17(13-20(23)26-3)14-6-8-15(21)9-7-14/h6-12,17,22H,4-5,13H2,1-3H3
InChIKeyHKDVYXDWDBNOAU-UHFFFAOYSA-N
MW486.38 g/mol
LogP3.83
Rot. Bonds10

About methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate

methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate (PubChem CID 55434640) has the molecular formula C20H24BrNO6S and a molecular weight of 486.38 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
PubChem CID55434640
Molecular FormulaC20H24BrNO6S
Molecular Weight486.38 g/mol
Exact Mass485.05
IUPAC Namemethyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NC(CC(=O)OC)c2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C20H24BrNO6S/c1-4-27-18-11-10-16(12-19(18)28-5-2)29(24,25)22-17(13-20(23)26-3)14-6-8-15(21)9-7-14/h6-12,17,22H,4-5,13H2,1-3H3
InChIKeyHKDVYXDWDBNOAU-UHFFFAOYSA-N
XLogP3.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate
CID 60548931
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
2-(4-bromophenyl)-N-(3,4-diethoxyphenyl)sulfonylacetamide
CID 166182044
methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 7095151
ethyl 3-[(4-chloro-3-methoxyphenyl)sulfonylamino]-3-(4-methoxyphenyl)propanoate
CID 3631613
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
3,4-diethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501581
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
CID 38255043
(3R)-3-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 9119766

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate (CID 55434640) is methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NC(CC(=O)OC)c2ccc(Br)cc2)cc1OCC.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is HKDVYXDWDBNOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO6S/c1-4-27-18-11-10-16(12-19(18)28-5-2)29(24,25)22-17(13-20(23)26-3)14-6-8-15(21)9-7-14/h6-12,17,22H,4-5,13H2,1-3H3.
What are the key properties of methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate?
methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 486.38 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55434640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).