methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate

C17H18N2O4S — CID 42943935

IUPACmethyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCC2c2ccncc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-23-17(20)14-4-6-15(7-5-14)24(21,22)19-12-2-3-16(19)13-8-10-18-11-9-13/h4-11,16H,2-3,12H2,1H3
InChIKeySROJFNWQHCSZNG-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.39
Rot. Bonds4

About methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate

methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate (PubChem CID 42943935) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate
PubChem CID42943935
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Namemethyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCC2c2ccncc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-23-17(20)14-4-6-15(7-5-14)24(21,22)19-12-2-3-16(19)13-8-10-18-11-9-13/h4-11,16H,2-3,12H2,1H3
InChIKeySROJFNWQHCSZNG-UHFFFAOYSA-N
XLogP2.39
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]pyridine
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4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate (CID 42943935) is methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCC2c2ccncc2)cc1.
What is the InChIKey of methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate?
The InChIKey is SROJFNWQHCSZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-23-17(20)14-4-6-15(7-5-14)24(21,22)19-12-2-3-16(19)13-8-10-18-11-9-13/h4-11,16H,2-3,12H2,1H3.
What are the key properties of methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate?
methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate has a molecular weight of 346.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 42943935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).