3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine

C16H17BrN2O3S — CID 24525744

IUPAC3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2cccnc2)cc1Br
InChIInChI=1S/C16H17BrN2O3S/c1-22-16-7-6-13(10-14(16)17)23(20,21)19-9-3-5-15(19)12-4-2-8-18-11-12/h2,4,6-8,10-11,15H,3,5,9H2,1H3
InChIKeyUNNCUGTUQFFPOH-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.38
Rot. Bonds4

About 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine

3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine (PubChem CID 24525744) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
PubChem CID24525744
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2cccnc2)cc1Br
InChIInChI=1S/C16H17BrN2O3S/c1-22-16-7-6-13(10-14(16)17)23(20,21)19-9-3-5-15(19)12-4-2-8-18-11-12/h2,4,6-8,10-11,15H,3,5,9H2,1H3
InChIKeyUNNCUGTUQFFPOH-UHFFFAOYSA-N
XLogP3.38
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]pyridine
CID 906684
3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 6925728
3-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 24525751
4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 47021589
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764094
2-methoxy-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40607024
5-(2-pyridin-3-ylpyrrolidin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110871612
(E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 98142076
N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 659759
3-methoxy-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 3622156
3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 25472243
1-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991298

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine?
The IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine (CID 24525744) is 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine is COc1ccc(S(=O)(=O)N2CCCC2c2cccnc2)cc1Br.
What is the InChIKey of 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine?
The InChIKey is UNNCUGTUQFFPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-22-16-7-6-13(10-14(16)17)23(20,21)19-9-3-5-15(19)12-4-2-8-18-11-12/h2,4,6-8,10-11,15H,3,5,9H2,1H3.
What are the key properties of 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine?
3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine has a molecular weight of 397.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 24525744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).