1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine

C19H29ClN2O2S — CID 50848264

IUPAC1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CN3CCCC(C)C3)CC2)cc1Cl
InChIInChI=1S/C19H29ClN2O2S/c1-15-4-3-9-21(13-15)14-17-7-10-22(11-8-17)25(23,24)18-6-5-16(2)19(20)12-18/h5-6,12,15,17H,3-4,7-11,13-14H2,1-2H3
InChIKeyQQZODUBQFKIRSO-UHFFFAOYSA-N
MW384.97 g/mol
LogP3.78
Rot. Bonds4

About 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine

1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine (PubChem CID 50848264) has the molecular formula C19H29ClN2O2S and a molecular weight of 384.97 g/mol. Its IUPAC name is 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
PubChem CID50848264
Molecular FormulaC19H29ClN2O2S
Molecular Weight384.97 g/mol
Exact Mass384.16
IUPAC Name1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CN3CCCC(C)C3)CC2)cc1Cl
InChIInChI=1S/C19H29ClN2O2S/c1-15-4-3-9-21(13-15)14-17-7-10-22(11-8-17)25(23,24)18-6-5-16(2)19(20)12-18/h5-6,12,15,17H,3-4,7-11,13-14H2,1-2H3
InChIKeyQQZODUBQFKIRSO-UHFFFAOYSA-N
XLogP3.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.97
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine?
The IUPAC name of 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine (CID 50848264) is 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine.
What is the SMILES notation for 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine?
The canonical SMILES for 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine is Cc1ccc(S(=O)(=O)N2CCC(CN3CCCC(C)C3)CC2)cc1Cl.
What is the InChIKey of 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine?
The InChIKey is QQZODUBQFKIRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O2S/c1-15-4-3-9-21(13-15)14-17-7-10-22(11-8-17)25(23,24)18-6-5-16(2)19(20)12-18/h5-6,12,15,17H,3-4,7-11,13-14H2,1-2H3.
What are the key properties of 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine?
1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine has a molecular weight of 384.97 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine is sourced from PubChem (CID 50848264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).