4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

C21H32ClN3O3S — CID 71716254

IUPAC4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3)CCCCC2)CC1
InChIInChI=1S/C21H32ClN3O3S/c1-2-16-29(27,28)25-14-12-24(13-15-25)21(10-4-3-5-11-21)17-23-20(26)18-6-8-19(22)9-7-18/h6-9H,2-5,10-17H2,1H3,(H,23,26)
InChIKeyMQHMTCNEJOYTMM-UHFFFAOYSA-N
MW442.03 g/mol
LogP3.13
Rot. Bonds7

About 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (PubChem CID 71716254) has the molecular formula C21H32ClN3O3S and a molecular weight of 442.03 g/mol. Its IUPAC name is 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
PubChem CID71716254
Molecular FormulaC21H32ClN3O3S
Molecular Weight442.03 g/mol
Exact Mass441.19
IUPAC Name4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3)CCCCC2)CC1
InChIInChI=1S/C21H32ClN3O3S/c1-2-16-29(27,28)25-14-12-24(13-15-25)21(10-4-3-5-11-21)17-23-20(26)18-6-8-19(22)9-7-18/h6-9H,2-5,10-17H2,1H3,(H,23,26)
InChIKeyMQHMTCNEJOYTMM-UHFFFAOYSA-N
XLogP3.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (CID 71716254) is 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3)CCCCC2)CC1.
What is the InChIKey of 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The InChIKey is MQHMTCNEJOYTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O3S/c1-2-16-29(27,28)25-14-12-24(13-15-25)21(10-4-3-5-11-21)17-23-20(26)18-6-8-19(22)9-7-18/h6-9H,2-5,10-17H2,1H3,(H,23,26).
What are the key properties of 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide has a molecular weight of 442.03 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 71716254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).