ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate

C21H21NO5S — CID 4533317

IUPACethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1
InChIInChI=1S/C21H21NO5S/c1-2-27-21(24)19(20(23)16-9-4-3-5-10-16)22-28(25,26)18-13-12-15-8-6-7-11-17(15)14-18/h3-14,19-20,22-23H,2H2,1H3
InChIKeyVPKUILOHEMMDLU-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.78
Rot. Bonds7

About ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate

ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate (PubChem CID 4533317) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
PubChem CID4533317
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Nameethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1
InChIInChI=1S/C21H21NO5S/c1-2-27-21(24)19(20(23)16-9-4-3-5-10-16)22-28(25,26)18-13-12-15-8-6-7-11-17(15)14-18/h3-14,19-20,22-23H,2H2,1H3
InChIKeyVPKUILOHEMMDLU-UHFFFAOYSA-N
XLogP2.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 1083656
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
(2R,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 7375485
ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
CID 91322492
tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461
(2S)-2-(naphthalen-2-ylsulfonylamino)-2-phenylacetamide
CID 51472155
ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 139746749
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800
tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate
CID 44660523
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propylbutanamide
CID 18160933

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate?
The IUPAC name of ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate (CID 4533317) is ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate?
The canonical SMILES for ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate is CCOC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate?
The InChIKey is VPKUILOHEMMDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-2-27-21(24)19(20(23)16-9-4-3-5-10-16)22-28(25,26)18-13-12-15-8-6-7-11-17(15)14-18/h3-14,19-20,22-23H,2H2,1H3.
What are the key properties of ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate?
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate has a molecular weight of 399.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate is sourced from PubChem (CID 4533317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).