ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate

C15H21NO4S — CID 3587826

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate
SMILESC=CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H21NO4S/c1-4-6-7-14(15(17)20-5-2)16-21(18,19)13-10-8-12(3)9-11-13/h4,8-11,14,16H,1,5-7H2,2-3H3
InChIKeyBNHYVTOQZDELND-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.17
Rot. Bonds8

About ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate

ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate (PubChem CID 3587826) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate
PubChem CID3587826
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate
SMILESC=CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H21NO4S/c1-4-6-7-14(15(17)20-5-2)16-21(18,19)13-10-8-12(3)9-11-13/h4,8-11,14,16H,1,5-7H2,2-3H3
InChIKeyBNHYVTOQZDELND-UHFFFAOYSA-N
XLogP2.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate (CID 3587826) is ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate is C=CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate?
The InChIKey is BNHYVTOQZDELND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-6-7-14(15(17)20-5-2)16-21(18,19)13-10-8-12(3)9-11-13/h4,8-11,14,16H,1,5-7H2,2-3H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate?
ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate has a molecular weight of 311.40 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylamino]hex-5-enoate is sourced from PubChem (CID 3587826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).