methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

C19H23NO4S — CID 101171654

IUPACmethyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCOC(=O)C#CCN(CC1=CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-16-10-12-18(13-11-16)25(22,23)20(14-6-9-19(21)24-2)15-17-7-4-3-5-8-17/h7,10-13H,3-5,8,14-15H2,1-2H3
InChIKeyVINAQOCLCUOXPT-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.66
Rot. Bonds5

About methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (PubChem CID 101171654) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
PubChem CID101171654
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namemethyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCOC(=O)C#CCN(CC1=CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-16-10-12-18(13-11-16)25(22,23)20(14-6-9-19(21)24-2)15-17-7-4-3-5-8-17/h7,10-13H,3-5,8,14-15H2,1-2H3
InChIKeyVINAQOCLCUOXPT-UHFFFAOYSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.66
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-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The IUPAC name of methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (CID 101171654) is methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.
What is the SMILES notation for methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The canonical SMILES for methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is COC(=O)C#CCN(CC1=CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The InChIKey is VINAQOCLCUOXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-16-10-12-18(13-11-16)25(22,23)20(14-6-9-19(21)24-2)15-17-7-4-3-5-8-17/h7,10-13H,3-5,8,14-15H2,1-2H3.
What are the key properties of methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate has a molecular weight of 361.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is sourced from PubChem (CID 101171654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).