[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate

C20H25NO5S2 — CID 146018306

IUPAC[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)NC(C)/C=C/CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO5S2/c1-16-7-11-19(12-8-16)27(22,23)21-18(3)6-4-5-15-26-28(24,25)20-13-9-17(2)10-14-20/h4,6-14,18,21H,5,15H2,1-3H3/b6-4+
InChIKeyRLEZVNNJDROUBV-GQCTYLIASA-N
MW423.56 g/mol
LogP3.32
Rot. Bonds9

About [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate

[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate (PubChem CID 146018306) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate
PubChem CID146018306
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)NC(C)/C=C/CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO5S2/c1-16-7-11-19(12-8-16)27(22,23)21-18(3)6-4-5-15-26-28(24,25)20-13-9-17(2)10-14-20/h4,6-14,18,21H,5,15H2,1-3H3/b6-4+
InChIKeyRLEZVNNJDROUBV-GQCTYLIASA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate
CID 134941052
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
[4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate
CID 146018316
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide
CID 10045518
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate
CID 19349103
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
[2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate
CID 25158928

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate (CID 146018306) is [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)NC(C)/C=C/CCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is RLEZVNNJDROUBV-GQCTYLIASA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-16-7-11-19(12-8-16)27(22,23)21-18(3)6-4-5-15-26-28(24,25)20-13-9-17(2)10-14-20/h4,6-14,18,21H,5,15H2,1-3H3/b6-4+.
What are the key properties of [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate?
[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-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 [(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146018306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).