1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine

C19H28ClFN2O2S — CID 50848347

IUPAC1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine
SMILESCC1CCCN(CC2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)C1
InChIInChI=1S/C19H28ClFN2O2S/c1-15-4-3-9-22(12-15)13-16-7-10-23(11-8-16)26(24,25)14-17-18(20)5-2-6-19(17)21/h2,5-6,15-16H,3-4,7-14H2,1H3
InChIKeyILWGKUCXWGLHAB-UHFFFAOYSA-N
MW402.96 g/mol
LogP3.75
Rot. Bonds5

About 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine

1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine (PubChem CID 50848347) has the molecular formula C19H28ClFN2O2S and a molecular weight of 402.96 g/mol. Its IUPAC name is 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine
PubChem CID50848347
Molecular FormulaC19H28ClFN2O2S
Molecular Weight402.96 g/mol
Exact Mass402.15
IUPAC Name1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine
SMILESCC1CCCN(CC2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)C1
InChIInChI=1S/C19H28ClFN2O2S/c1-15-4-3-9-22(12-15)13-16-7-10-23(11-8-16)26(24,25)14-17-18(20)5-2-6-19(17)21/h2,5-6,15-16H,3-4,7-14H2,1H3
InChIKeyILWGKUCXWGLHAB-UHFFFAOYSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.96
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
The IUPAC name of 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine (CID 50848347) is 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine.
What is the SMILES notation for 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
The canonical SMILES for 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine is CC1CCCN(CC2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)C1.
What is the InChIKey of 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
The InChIKey is ILWGKUCXWGLHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN2O2S/c1-15-4-3-9-22(12-15)13-16-7-10-23(11-8-16)26(24,25)14-17-18(20)5-2-6-19(17)21/h2,5-6,15-16H,3-4,7-14H2,1H3.
What are the key properties of 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine has a molecular weight of 402.96 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine is sourced from PubChem (CID 50848347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).