3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline

C24H34N4O2S — CID 58765512

IUPAC3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(N2CCN(CC3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C24H34N4O2S/c1-25(2)22-7-6-8-23(19-22)27-17-15-26(16-18-27)20-21-11-13-28(14-12-21)31(29,30)24-9-4-3-5-10-24/h3-10,19,21H,11-18,20H2,1-2H3
InChIKeyAAMJDEPSYUKRCM-UHFFFAOYSA-N
MW442.63 g/mol
LogP2.98
Rot. Bonds6

About 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline

3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline (PubChem CID 58765512) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline
PubChem CID58765512
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(N2CCN(CC3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C24H34N4O2S/c1-25(2)22-7-6-8-23(19-22)27-17-15-26(16-18-27)20-21-11-13-28(14-12-21)31(29,30)24-9-4-3-5-10-24/h3-10,19,21H,11-18,20H2,1-2H3
InChIKeyAAMJDEPSYUKRCM-UHFFFAOYSA-N
XLogP2.98
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline (CID 58765512) is 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline is CN(C)c1cccc(N2CCN(CC3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1.
What is the InChIKey of 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline?
The InChIKey is AAMJDEPSYUKRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-25(2)22-7-6-8-23(19-22)27-17-15-26(16-18-27)20-21-11-13-28(14-12-21)31(29,30)24-9-4-3-5-10-24/h3-10,19,21H,11-18,20H2,1-2H3.
What are the key properties of 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline?
3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline has a molecular weight of 442.63 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 58765512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).