methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate

C17H21NO4S — CID 11302105

IUPACmethyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESC/C=C(\C)CN(CC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO4S/c1-5-14(2)13-18(12-6-7-17(19)22-4)23(20,21)16-10-8-15(3)9-11-16/h5,8-11H,12-13H2,1-4H3/b14-5+
InChIKeyZHCQKTLJHGDDBL-LHHJGKSTSA-N
MW335.43 g/mol
LogP2.13
Rot. Bonds5

About methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate

methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate (PubChem CID 11302105) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate
PubChem CID11302105
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namemethyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESC/C=C(\C)CN(CC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO4S/c1-5-14(2)13-18(12-6-7-17(19)22-4)23(20,21)16-10-8-15(3)9-11-16/h5,8-11H,12-13H2,1-4H3/b14-5+
InChIKeyZHCQKTLJHGDDBL-LHHJGKSTSA-N
XLogP2.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The IUPAC name of methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate (CID 11302105) is methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate.
What is the SMILES notation for methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The canonical SMILES for methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate is C/C=C(\C)CN(CC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The InChIKey is ZHCQKTLJHGDDBL-LHHJGKSTSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-14(2)13-18(12-6-7-17(19)22-4)23(20,21)16-10-8-15(3)9-11-16/h5,8-11H,12-13H2,1-4H3/b14-5+.
What are the key properties of methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate?
methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate has a molecular weight of 335.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate is sourced from PubChem (CID 11302105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).