4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate

C28H35NO4S — CID 56934934

IUPAC4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate
SMILESC=CC(C)(C)C(c1ccccc1)N(CC#CCOC(=O)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H35NO4S/c1-8-28(6,7)25(23-14-10-9-11-15-23)29(20-12-13-21-33-26(30)27(3,4)5)34(31,32)24-18-16-22(2)17-19-24/h8-11,14-19,25H,1,20-21H2,2-7H3
InChIKeyGKNKBKXQTMUNKS-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.53
Rot. Bonds8

About 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate

4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate (PubChem CID 56934934) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate
PubChem CID56934934
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate
SMILESC=CC(C)(C)C(c1ccccc1)N(CC#CCOC(=O)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H35NO4S/c1-8-28(6,7)25(23-14-10-9-11-15-23)29(20-12-13-21-33-26(30)27(3,4)5)34(31,32)24-18-16-22(2)17-19-24/h8-11,14-19,25H,1,20-21H2,2-7H3
InChIKeyGKNKBKXQTMUNKS-UHFFFAOYSA-N
XLogP5.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.53
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'}

Analyze 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate 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 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate (CID 56934934) is 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate is C=CC(C)(C)C(c1ccccc1)N(CC#CCOC(=O)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is GKNKBKXQTMUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-8-28(6,7)25(23-14-10-9-11-15-23)29(20-12-13-21-33-26(30)27(3,4)5)34(31,32)24-18-16-22(2)17-19-24/h8-11,14-19,25H,1,20-21H2,2-7H3.
What are the key properties of 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate?
4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 481.66 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 56934934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).