N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline

C25H36N2O2S — CID 11235715

IUPACN-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline
SMILESCN(CC1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C25H36N2O2S/c1-25(2,30(28,29)24-15-8-5-9-16-24)17-11-19-27-18-10-12-22(21-27)20-26(3)23-13-6-4-7-14-23/h4-9,13-16,22H,10-12,17-21H2,1-3H3
InChIKeyOQBQBYCDRRXYGB-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.87
Rot. Bonds9

About N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline

N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline (PubChem CID 11235715) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline.

Molecular Properties

Compound NameN-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline
PubChem CID11235715
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC NameN-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline
SMILESCN(CC1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C25H36N2O2S/c1-25(2,30(28,29)24-15-8-5-9-16-24)17-11-19-27-18-10-12-22(21-27)20-26(3)23-13-6-4-7-14-23/h4-9,13-16,22H,10-12,17-21H2,1-3H3
InChIKeyOQBQBYCDRRXYGB-UHFFFAOYSA-N
XLogP4.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline?
The IUPAC name of N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline (CID 11235715) is N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline.
What is the SMILES notation for N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline?
The canonical SMILES for N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline is CN(CC1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1)c1ccccc1.
What is the InChIKey of N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline?
The InChIKey is OQBQBYCDRRXYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-25(2,30(28,29)24-15-8-5-9-16-24)17-11-19-27-18-10-12-22(21-27)20-26(3)23-13-6-4-7-14-23/h4-9,13-16,22H,10-12,17-21H2,1-3H3.
What are the key properties of N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline?
N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline has a molecular weight of 428.64 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline is sourced from PubChem (CID 11235715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).