2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate

C23H31NO6S — CID 139895456

IUPAC2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(NC(=O)CCCOC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H31NO6S/c1-18-7-13-21(14-8-18)31(26,27)30-17-16-28-20-11-9-19(10-12-20)24-22(25)6-5-15-29-23(2,3)4/h7-14H,5-6,15-17H2,1-4H3,(H,24,25)
InChIKeyAKPRFFUZDHOLNQ-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.31
Rot. Bonds11

About 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 139895456) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID139895456
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Name2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(NC(=O)CCCOC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H31NO6S/c1-18-7-13-21(14-8-18)31(26,27)30-17-16-28-20-11-9-19(10-12-20)24-22(25)6-5-15-29-23(2,3)4/h7-14H,5-6,15-17H2,1-4H3,(H,24,25)
InChIKeyAKPRFFUZDHOLNQ-UHFFFAOYSA-N
XLogP4.31
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate
CID 139895594
4-(4-methylphenoxy)-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 9219673
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide
CID 21173979
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
3-(4-tert-butylphenoxy)-N-(4-methylphenyl)propanamide
CID 18266665
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(4-methylphenoxy)butanamide
CID 9107112
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide
CID 21173519
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
N-[4-(dimethylsulfamoyl)phenyl]-4-(4-ethoxyphenoxy)butanamide
CID 8917809
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate (CID 139895456) is 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(NC(=O)CCCOC(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is AKPRFFUZDHOLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-18-7-13-21(14-8-18)31(26,27)30-17-16-28-20-11-9-19(10-12-20)24-22(25)6-5-15-29-23(2,3)4/h7-14H,5-6,15-17H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 449.57 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139895456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).