[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate

C19H22INO4S — CID 2766349

IUPAC[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(I)cc2)c(C)cc1CN1CCOCC1
InChIInChI=1S/C19H22INO4S/c1-14-12-19(25-26(22,23)18-5-3-17(20)4-6-18)15(2)11-16(14)13-21-7-9-24-10-8-21/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeySELXYMKGWBBKCG-UHFFFAOYSA-N
MW487.36 g/mol
LogP3.51
Rot. Bonds5

About [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate

[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate (PubChem CID 2766349) has the molecular formula C19H22INO4S and a molecular weight of 487.36 g/mol. Its IUPAC name is [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate.

Molecular Properties

Compound Name[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate
PubChem CID2766349
Molecular FormulaC19H22INO4S
Molecular Weight487.36 g/mol
Exact Mass487.03
IUPAC Name[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(I)cc2)c(C)cc1CN1CCOCC1
InChIInChI=1S/C19H22INO4S/c1-14-12-19(25-26(22,23)18-5-3-17(20)4-6-18)15(2)11-16(14)13-21-7-9-24-10-8-21/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeySELXYMKGWBBKCG-UHFFFAOYSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(3-chlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]morpholine
CID 3517731
[6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate
CID 86584502
ethane;4-[(2-methylphenyl)methyl]morpholine
CID 142083627
2-methyl-5-methylsulfonyl-N-[2-(morpholin-4-ylmethyl)phenyl]benzamide
CID 55899314
4-[(4-ethyl-3-methylphenyl)methyl]morpholine
CID 71052307
4-[(2-fluorosulfonyloxyphenyl)methyl]morpholine
CID 174848163
4-[(7-bromo-3-methylnaphthalen-2-yl)methyl]morpholine
CID 139210695
4-[(3-fluoro-5-iodo-2-methylphenyl)methyl]morpholine
CID 146419337
2-(4-methoxy-2,5-dimethylphenyl)-1-morpholin-4-ylethanone
CID 110767973
4-[(4-fluorosulfonyloxy-3,5-dimethylphenyl)methyl]morpholine
CID 154879948
4-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 31534702
3-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 83271735

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate?
The IUPAC name of [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate (CID 2766349) is [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate.
What is the SMILES notation for [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate?
The canonical SMILES for [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate is Cc1cc(OS(=O)(=O)c2ccc(I)cc2)c(C)cc1CN1CCOCC1.
What is the InChIKey of [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate?
The InChIKey is SELXYMKGWBBKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO4S/c1-14-12-19(25-26(22,23)18-5-3-17(20)4-6-18)15(2)11-16(14)13-21-7-9-24-10-8-21/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate?
[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate has a molecular weight of 487.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 4-iodobenzenesulfonate is sourced from PubChem (CID 2766349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).