ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate

C18H21NO4S — CID 91322492

IUPACethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
SMILESC=CC(C)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C18H21NO4S/c1-4-13(3)17(18(20)23-5-2)19-24(21,22)16-11-10-14-8-6-7-9-15(14)12-16/h4,6-13,17,19H,1,5H2,2-3H3
InChIKeyVRVWVINJGZRVFE-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.87
Rot. Bonds7

About ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate

ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate (PubChem CID 91322492) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
PubChem CID91322492
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
SMILESC=CC(C)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C18H21NO4S/c1-4-13(3)17(18(20)23-5-2)19-24(21,22)16-11-10-14-8-6-7-9-15(14)12-16/h4,6-13,17,19H,1,5H2,2-3H3
InChIKeyVRVWVINJGZRVFE-UHFFFAOYSA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800
3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 25040862
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propylbutanamide
CID 18160933
propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 101107926
diethyl 2-naphthalen-2-ylsulfonylpropanedioate
CID 134066731
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-phenylmethoxybutanamide
CID 18164733
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 24642191
(2R,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 1083656
2-(naphthalen-2-ylsulfonylamino)butanoate
CID 4110803
(2R)-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 6923633
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-phenylbutanamide
CID 24639028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate?
The IUPAC name of ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate (CID 91322492) is ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate.
What is the SMILES notation for ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate?
The canonical SMILES for ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate is C=CC(C)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC.
What is the InChIKey of ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate?
The InChIKey is VRVWVINJGZRVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-4-13(3)17(18(20)23-5-2)19-24(21,22)16-11-10-14-8-6-7-9-15(14)12-16/h4,6-13,17,19H,1,5H2,2-3H3.
What are the key properties of ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate?
ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate has a molecular weight of 347.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate is sourced from PubChem (CID 91322492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).