ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate

C19H23NO7S — CID 139746749

IUPACethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccccc1)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H23NO7S/c1-4-27-19(22)17(20-28(23,24)14-8-6-5-7-9-14)18(21)13-10-11-15(25-2)16(12-13)26-3/h5-12,17-18,20-21H,4H2,1-3H3
InChIKeyUSBVCQSSCBMKJQ-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.65
Rot. Bonds9

About ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate

ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate (PubChem CID 139746749) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
PubChem CID139746749
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Nameethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccccc1)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H23NO7S/c1-4-27-19(22)17(20-28(23,24)14-8-6-5-7-9-14)18(21)13-10-11-15(25-2)16(12-13)26-3/h5-12,17-18,20-21H,4H2,1-3H3
InChIKeyUSBVCQSSCBMKJQ-UHFFFAOYSA-N
XLogP1.65
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 139746699
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl (2R,3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanoate
CID 99864693
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]benzenesulfonamide
CID 110314900
(2R)-2-(benzenesulfonamido)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645937
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461
tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3721813

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate (CID 139746749) is ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate is CCOC(=O)C(NS(=O)(=O)c1ccccc1)C(O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate?
The InChIKey is USBVCQSSCBMKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-4-27-19(22)17(20-28(23,24)14-8-6-5-7-9-14)18(21)13-10-11-15(25-2)16(12-13)26-3/h5-12,17-18,20-21H,4H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate?
ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate has a molecular weight of 409.46 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 139746749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).