(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

C21H25NO4S — CID 24505765

IUPAC(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESCc1cccc(C)c1OC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H25NO4S/c1-16-6-5-7-17(2)21(16)26-20(23)13-10-18-8-11-19(12-9-18)27(24,25)22-14-3-4-15-22/h5-9,11-12H,3-4,10,13-15H2,1-2H3
InChIKeyJQKFHWAMNPTIIZ-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.63
Rot. Bonds6

About (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (PubChem CID 24505765) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
PubChem CID24505765
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESCc1cccc(C)c1OC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H25NO4S/c1-16-6-5-7-17(2)21(16)26-20(23)13-10-18-8-11-19(12-9-18)27(24,25)22-14-3-4-15-22/h5-9,11-12H,3-4,10,13-15H2,1-2H3
InChIKeyJQKFHWAMNPTIIZ-UHFFFAOYSA-N
XLogP3.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 16567459
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate
CID 24827910
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26979830
(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 35036483
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (CID 24505765) is (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is Cc1cccc(C)c1OC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is JQKFHWAMNPTIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-16-6-5-7-17(2)21(16)26-20(23)13-10-18-8-11-19(12-9-18)27(24,25)22-14-3-4-15-22/h5-9,11-12H,3-4,10,13-15H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 387.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 24505765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).