1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine

C11H17ClN2O3S — CID 102969072

IUPAC1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2c[nH]c(CCl)c2)C1
InChIInChI=1S/C11H17ClN2O3S/c1-17-10-3-2-4-14(8-10)18(15,16)11-5-9(6-12)13-7-11/h5,7,10,13H,2-4,6,8H2,1H3
InChIKeyRZABCERVROJACM-UHFFFAOYSA-N
MW292.79 g/mol
LogP1.55
Rot. Bonds4

About 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine

1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine (PubChem CID 102969072) has the molecular formula C11H17ClN2O3S and a molecular weight of 292.79 g/mol. Its IUPAC name is 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine.

Molecular Properties

Compound Name1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine
PubChem CID102969072
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC Name1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2c[nH]c(CCl)c2)C1
InChIInChI=1S/C11H17ClN2O3S/c1-17-10-3-2-4-14(8-10)18(15,16)11-5-9(6-12)13-7-11/h5,7,10,13H,2-4,6,8H2,1H3
InChIKeyRZABCERVROJACM-UHFFFAOYSA-N
XLogP1.55
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
CID 102963933
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82753035
[4-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanol
CID 102970801
2-chloro-4-(3-methoxypiperidin-1-yl)sulfonylpyridine
CID 102957078
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969102
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969073
[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
CID 102971844
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
5-(3-methoxypiperidin-1-yl)sulfonyl-N-methylpyrimidin-2-amine
CID 102964589
N-[[4-(3-methoxypiperidin-1-yl)sulfonylthiophen-2-yl]methyl]cyclopropanamine
CID 102971743

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine?
The IUPAC name of 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine (CID 102969072) is 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine.
What is the SMILES notation for 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine?
The canonical SMILES for 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine is COC1CCCN(S(=O)(=O)c2c[nH]c(CCl)c2)C1.
What is the InChIKey of 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine?
The InChIKey is RZABCERVROJACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3S/c1-17-10-3-2-4-14(8-10)18(15,16)11-5-9(6-12)13-7-11/h5,7,10,13H,2-4,6,8H2,1H3.
What are the key properties of 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine?
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine has a molecular weight of 292.79 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine is sourced from PubChem (CID 102969072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).