3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate

C23H31NO6S — CID 139895594

IUPAC3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc(NC(=O)CCCOC(C)C)cc2)cc1
InChIInChI=1S/C23H31NO6S/c1-18(2)28-15-4-6-23(25)24-20-9-11-21(12-10-20)29-16-5-17-30-31(26,27)22-13-7-19(3)8-14-22/h7-14,18H,4-6,15-17H2,1-3H3,(H,24,25)
InChIKeyDWKSUTFMOZVVOW-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.31
Rot. Bonds13

About 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate

3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate (PubChem CID 139895594) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate
PubChem CID139895594
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Name3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc(NC(=O)CCCOC(C)C)cc2)cc1
InChIInChI=1S/C23H31NO6S/c1-18(2)28-15-4-6-23(25)24-20-9-11-21(12-10-20)29-16-5-17-30-31(26,27)22-13-7-19(3)8-14-22/h7-14,18H,4-6,15-17H2,1-3H3,(H,24,25)
InChIKeyDWKSUTFMOZVVOW-UHFFFAOYSA-N
XLogP4.31
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
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

2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate
CID 139895456
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
4-(4-methylphenoxy)-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 9219673
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide
CID 21173979
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137
N-[4-(2-methoxyethoxy)phenyl]-3-propan-2-yloxypropanamide
CID 86981512
3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate
CID 139895589
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
4-(4-methoxyphenoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]butanamide
CID 9219938
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide
CID 21173519
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
N-[4-(dimethylsulfamoyl)phenyl]-4-(4-ethoxyphenoxy)butanamide
CID 8917809

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate (CID 139895594) is 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOc2ccc(NC(=O)CCCOC(C)C)cc2)cc1.
What is the InChIKey of 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate?
The InChIKey is DWKSUTFMOZVVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-18(2)28-15-4-6-23(25)24-20-9-11-21(12-10-20)29-16-5-17-30-31(26,27)22-13-7-19(3)8-14-22/h7-14,18H,4-6,15-17H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate?
3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate has a molecular weight of 449.57 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139895594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).