ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate

C20H21NO5S — CID 15533210

IUPACethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(O)C#Cc1ccccc1
InChIInChI=1S/C20H21NO5S/c1-3-26-20(23)19(18(22)14-11-16-7-5-4-6-8-16)21-27(24,25)17-12-9-15(2)10-13-17/h4-10,12-13,18-19,21-22H,3H2,1-2H3
InChIKeyFWSYZCDTCPOGSA-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.62
Rot. Bonds6

About ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate

ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate (PubChem CID 15533210) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
PubChem CID15533210
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(O)C#Cc1ccccc1
InChIInChI=1S/C20H21NO5S/c1-3-26-20(23)19(18(22)14-11-16-7-5-4-6-8-16)21-27(24,25)17-12-9-15(2)10-13-17/h4-10,12-13,18-19,21-22H,3H2,1-2H3
InChIKeyFWSYZCDTCPOGSA-UHFFFAOYSA-N
XLogP1.62
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
CID 118648324
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate
CID 54763274

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate?
The IUPAC name of ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate (CID 15533210) is ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate is CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(O)C#Cc1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate?
The InChIKey is FWSYZCDTCPOGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-26-20(23)19(18(22)14-11-16-7-5-4-6-8-16)21-27(24,25)17-12-9-15(2)10-13-17/h4-10,12-13,18-19,21-22H,3H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate?
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate has a molecular weight of 387.46 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate is sourced from PubChem (CID 15533210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).