5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate

C19H23NO4S — CID 11739931

IUPAC5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate
SMILESCC(=O)OCC#CCCN(CC1=CCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-16-9-11-19(12-10-16)25(22,23)20(15-18-7-6-8-18)13-4-3-5-14-24-17(2)21/h7,9-12H,4,6,8,13-15H2,1-2H3
InChIKeyMDLRUROJBREWQC-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.66
Rot. Bonds7

About 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate

5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate (PubChem CID 11739931) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate.

Molecular Properties

Compound Name5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate
PubChem CID11739931
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate
SMILESCC(=O)OCC#CCCN(CC1=CCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-16-9-11-19(12-10-16)25(22,23)20(15-18-7-6-8-18)13-4-3-5-14-24-17(2)21/h7,9-12H,4,6,8,13-15H2,1-2H3
InChIKeyMDLRUROJBREWQC-UHFFFAOYSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate?
The IUPAC name of 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate (CID 11739931) is 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate.
What is the SMILES notation for 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate?
The canonical SMILES for 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate is CC(=O)OCC#CCCN(CC1=CCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate?
The InChIKey is MDLRUROJBREWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-16-9-11-19(12-10-16)25(22,23)20(15-18-7-6-8-18)13-4-3-5-14-24-17(2)21/h7,9-12H,4,6,8,13-15H2,1-2H3.
What are the key properties of 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate?
5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate has a molecular weight of 361.46 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate is sourced from PubChem (CID 11739931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).