[2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate

C21H22N2O4S — CID 91253682

IUPAC[2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=CC#N)c2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C21H22N2O4S/c1-17-2-8-20(9-3-17)28(24,25)27-21(10-11-22)19-6-4-18(5-7-19)16-23-12-14-26-15-13-23/h2-10H,12-16H2,1H3
InChIKeyUWHWGGBCHDQXMA-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.10
Rot. Bonds6

About [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate

[2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate (PubChem CID 91253682) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate
PubChem CID91253682
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=CC#N)c2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C21H22N2O4S/c1-17-2-8-20(9-3-17)28(24,25)27-21(10-11-22)19-6-4-18(5-7-19)16-23-12-14-26-15-13-23/h2-10H,12-16H2,1H3
InChIKeyUWHWGGBCHDQXMA-UHFFFAOYSA-N
XLogP3.10
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid
CID 141132044
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
CID 123803734
N-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954
4-methyl-N-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 166858230
N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 24654813
4-[4-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724224
(2,4-dimethylphenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724237
CID 59303659
CID 59303659
ethyl 4-[4-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724227
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
ethyl 4-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzoate
CID 89048082

Frequently Asked Questions

What is the IUPAC name of [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate (CID 91253682) is [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=CC#N)c2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate?
The InChIKey is UWHWGGBCHDQXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-17-2-8-20(9-3-17)28(24,25)27-21(10-11-22)19-6-4-18(5-7-19)16-23-12-14-26-15-13-23/h2-10H,12-16H2,1H3.
What are the key properties of [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate?
[2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate has a molecular weight of 398.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 91253682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).