1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine

C19H29ClN2O2S — CID 50848375

IUPAC1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine
SMILESCC1CCCN(CC2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C19H29ClN2O2S/c1-16-4-3-9-21(13-16)14-17-7-10-22(11-8-17)25(23,24)15-18-5-2-6-19(20)12-18/h2,5-6,12,16-17H,3-4,7-11,13-15H2,1H3
InChIKeyYWEQPAVAEBLPQT-UHFFFAOYSA-N
MW384.97 g/mol
LogP3.61
Rot. Bonds5

About 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine

1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine (PubChem CID 50848375) has the molecular formula C19H29ClN2O2S and a molecular weight of 384.97 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine
PubChem CID50848375
Molecular FormulaC19H29ClN2O2S
Molecular Weight384.97 g/mol
Exact Mass384.16
IUPAC Name1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine
SMILESCC1CCCN(CC2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C19H29ClN2O2S/c1-16-4-3-9-21(13-16)14-17-7-10-22(11-8-17)25(23,24)15-18-5-2-6-19(20)12-18/h2,5-6,12,16-17H,3-4,7-11,13-15H2,1H3
InChIKeyYWEQPAVAEBLPQT-UHFFFAOYSA-N
XLogP3.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.97
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine (CID 50848375) is 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine is CC1CCCN(CC2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
The InChIKey is YWEQPAVAEBLPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O2S/c1-16-4-3-9-21(13-16)14-17-7-10-22(11-8-17)25(23,24)15-18-5-2-6-19(20)12-18/h2,5-6,12,16-17H,3-4,7-11,13-15H2,1H3.
What are the key properties of 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine?
1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine has a molecular weight of 384.97 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]-3-methylpiperidine is sourced from PubChem (CID 50848375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).