3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate

C22H21NO4S — CID 55755928

IUPAC3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate
SMILESO=C(OCCCc1cccnc1)c1ccc(CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c24-22(27-15-5-7-18-6-4-14-23-16-18)20-12-10-19(11-13-20)17-28(25,26)21-8-2-1-3-9-21/h1-4,6,8-14,16H,5,7,15,17H2
InChIKeyALENBUCVORHNTC-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.85
Rot. Bonds8

About 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate

3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate (PubChem CID 55755928) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate
PubChem CID55755928
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate
SMILESO=C(OCCCc1cccnc1)c1ccc(CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c24-22(27-15-5-7-18-6-4-14-23-16-18)20-12-10-19(11-13-20)17-28(25,26)21-8-2-1-3-9-21/h1-4,6,8-14,16H,5,7,15,17H2
InChIKeyALENBUCVORHNTC-UHFFFAOYSA-N
XLogP3.85
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
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CID 63262552
3-pyridin-3-ylpropyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55333601
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
3-phenylpropyl 4-chlorobenzoate
CID 576426
4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 162070384
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 87000480
3-(3-pyridin-3-ylpropoxy)propanoic acid
CID 21282788
pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 18083751

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate?
The IUPAC name of 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate (CID 55755928) is 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate?
The canonical SMILES for 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate is O=C(OCCCc1cccnc1)c1ccc(CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate?
The InChIKey is ALENBUCVORHNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c24-22(27-15-5-7-18-6-4-14-23-16-18)20-12-10-19(11-13-20)17-28(25,26)21-8-2-1-3-9-21/h1-4,6,8-14,16H,5,7,15,17H2.
What are the key properties of 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate?
3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate has a molecular weight of 395.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate is sourced from PubChem (CID 55755928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).