1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol

C15H26N2O3S — CID 79610729

IUPAC1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(CC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C15H26N2O3S/c1-3-5-15(18)14-7-9-16(12-14)10-13-6-4-8-17(11-13)21(2,19)20/h7,9,12-13,15,18H,3-6,8,10-11H2,1-2H3
InChIKeyKLXICKOYXCFAEL-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.99
Rot. Bonds6

About 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol

1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol (PubChem CID 79610729) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol
PubChem CID79610729
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(CC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C15H26N2O3S/c1-3-5-15(18)14-7-9-16(12-14)10-13-6-4-8-17(11-13)21(2,19)20/h7,9,12-13,15,18H,3-6,8,10-11H2,1-2H3
InChIKeyKLXICKOYXCFAEL-UHFFFAOYSA-N
XLogP1.99
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol
CID 79620069
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
2-(1-methylsulfonylpiperidin-3-yl)-1-pyridazin-4-ylethanol
CID 105113315
1-(3,5-dichlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609528
1-(5-ethylfuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79613154
1-(furan-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79610493
2-(1-methylsulfonylpiperidin-3-yl)-1-thiophen-2-ylethanol
CID 79612108
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-ol
CID 116799380
1-(2-iodophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 115820325
1-(5-chlorofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 106693883
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
CID 79623164

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol (CID 79610729) is 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol is CCCC(O)c1ccn(CC2CCCN(S(C)(=O)=O)C2)c1.
What is the InChIKey of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol?
The InChIKey is KLXICKOYXCFAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-3-5-15(18)14-7-9-16(12-14)10-13-6-4-8-17(11-13)21(2,19)20/h7,9,12-13,15,18H,3-6,8,10-11H2,1-2H3.
What are the key properties of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol?
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol has a molecular weight of 314.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol is sourced from PubChem (CID 79610729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).