2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride

C23H34ClN5O2S — CID 24737034

IUPAC2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
SMILESCc1cc(C)nc(N2CCC(N3CCN(CCS(=O)(=O)c4ccccc4)CC3)CC2)n1.Cl
InChIInChI=1S/C23H33N5O2S.ClH/c1-19-18-20(2)25-23(24-19)28-10-8-21(9-11-28)27-14-12-26(13-15-27)16-17-31(29,30)22-6-4-3-5-7-22;/h3-7,18,21H,8-17H2,1-2H3;1H
InChIKeyCMGBKIZYASJKGH-UHFFFAOYSA-N
MW480.08 g/mol
LogP2.58
Rot. Bonds6

About 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride

2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride (PubChem CID 24737034) has the molecular formula C23H34ClN5O2S and a molecular weight of 480.08 g/mol. Its IUPAC name is 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
PubChem CID24737034
Molecular FormulaC23H34ClN5O2S
Molecular Weight480.08 g/mol
Exact Mass479.21
IUPAC Name2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
SMILESCc1cc(C)nc(N2CCC(N3CCN(CCS(=O)(=O)c4ccccc4)CC3)CC2)n1.Cl
InChIInChI=1S/C23H33N5O2S.ClH/c1-19-18-20(2)25-23(24-19)28-10-8-21(9-11-28)27-14-12-26(13-15-27)16-17-31(29,30)22-6-4-3-5-7-22;/h3-7,18,21H,8-17H2,1-2H3;1H
InChIKeyCMGBKIZYASJKGH-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.08
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride?
The IUPAC name of 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride (CID 24737034) is 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride.
What is the SMILES notation for 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride?
The canonical SMILES for 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride is Cc1cc(C)nc(N2CCC(N3CCN(CCS(=O)(=O)c4ccccc4)CC3)CC2)n1.Cl.
What is the InChIKey of 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride?
The InChIKey is CMGBKIZYASJKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.ClH/c1-19-18-20(2)25-23(24-19)28-10-8-21(9-11-28)27-14-12-26(13-15-27)16-17-31(29,30)22-6-4-3-5-7-22;/h3-7,18,21H,8-17H2,1-2H3;1H.
What are the key properties of 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride?
2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride has a molecular weight of 480.08 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride is sourced from PubChem (CID 24737034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).