2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C21H25NO6S — CID 3291839

IUPAC2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCCOc2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H25NO6S/c1-16-5-8-18(9-6-16)27-13-14-28-21(23)17-7-10-19(26-2)20(15-17)29(24,25)22-11-3-4-12-22/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyQXPWMFOCPYMQQY-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.02
Rot. Bonds8

About 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3291839) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3291839
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCCOc2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H25NO6S/c1-16-5-8-18(9-6-16)27-13-14-28-21(23)17-7-10-19(26-2)20(15-17)29(24,25)22-11-3-4-12-22/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyQXPWMFOCPYMQQY-UHFFFAOYSA-N
XLogP3.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2652455
(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 17460667
2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42980000
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 3291839) is 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OCCOc2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is QXPWMFOCPYMQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-16-5-8-18(9-6-16)27-13-14-28-21(23)17-7-10-19(26-2)20(15-17)29(24,25)22-11-3-4-12-22/h5-10,15H,3-4,11-14H2,1-2H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 419.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3291839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).