[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

C27H27NO6S — CID 32971847

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C27H27NO6S/c1-19-9-10-20(2)25(17-19)35(31,32)34-24-8-4-3-7-23(24)27(30)33-18-21-11-13-22(14-12-21)26(29)28-15-5-6-16-28/h3-4,7-14,17H,5-6,15-16,18H2,1-2H3
InChIKeyFXHPCAYFWATVAQ-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.66
Rot. Bonds7

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 32971847) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID32971847
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C27H27NO6S/c1-19-9-10-20(2)25(17-19)35(31,32)34-24-8-4-3-7-23(24)27(30)33-18-21-11-13-22(14-12-21)26(29)28-15-5-6-16-28/h3-4,7-14,17H,5-6,15-16,18H2,1-2H3
InChIKeyFXHPCAYFWATVAQ-UHFFFAOYSA-N
XLogP4.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535232
(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 8954366
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26590795
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate
CID 32970671
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 29199757
[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55776473
[4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 47087994
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 32974340
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 32971847) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is FXHPCAYFWATVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-19-9-10-20(2)25(17-19)35(31,32)34-24-8-4-3-7-23(24)27(30)33-18-21-11-13-22(14-12-21)26(29)28-15-5-6-16-28/h3-4,7-14,17H,5-6,15-16,18H2,1-2H3.
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 493.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 32971847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).