[4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate

C20H25NO5S2 — CID 146018316

IUPAC[4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(C)C(CCOS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO5S2/c1-15(2)20(21-27(22,23)18-9-5-16(3)6-10-18)13-14-26-28(24,25)19-11-7-17(4)8-12-19/h5-12,20-21H,1,13-14H2,2-4H3
InChIKeyHNJYKDSMNVZYEC-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.32
Rot. Bonds9

About [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate

[4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 146018316) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate
PubChem CID146018316
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name[4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(C)C(CCOS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO5S2/c1-15(2)20(21-27(22,23)18-9-5-16(3)6-10-18)13-14-26-28(24,25)19-11-7-17(4)8-12-19/h5-12,20-21H,1,13-14H2,2-4H3
InChIKeyHNJYKDSMNVZYEC-UHFFFAOYSA-N
XLogP3.32
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate
CID 171718978
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate
CID 89120316
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate
CID 146018306
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate (CID 146018316) is [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate is C=C(C)C(CCOS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is HNJYKDSMNVZYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-15(2)20(21-27(22,23)18-9-5-16(3)6-10-18)13-14-26-28(24,25)19-11-7-17(4)8-12-19/h5-12,20-21H,1,13-14H2,2-4H3.
What are the key properties of [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate?
[4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 423.56 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146018316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).