2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide

C22H31ClF3N3O3S — CID 71719305

IUPAC2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(C(F)(F)F)c3Cl)CCCCC2)CC1
InChIInChI=1S/C22H31ClF3N3O3S/c1-2-15-33(31,32)29-13-11-28(12-14-29)21(9-4-3-5-10-21)16-27-20(30)17-7-6-8-18(19(17)23)22(24,25)26/h6-8H,2-5,9-16H2,1H3,(H,27,30)
InChIKeyVRJAZCJBWPXQIN-UHFFFAOYSA-N
MW510.02 g/mol
LogP4.15
Rot. Bonds7

About 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 71719305) has the molecular formula C22H31ClF3N3O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID71719305
Molecular FormulaC22H31ClF3N3O3S
Molecular Weight510.02 g/mol
Exact Mass509.17
IUPAC Name2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(C(F)(F)F)c3Cl)CCCCC2)CC1
InChIInChI=1S/C22H31ClF3N3O3S/c1-2-15-33(31,32)29-13-11-28(12-14-29)21(9-4-3-5-10-21)16-27-20(30)17-7-6-8-18(19(17)23)22(24,25)26/h6-8H,2-5,9-16H2,1H3,(H,27,30)
InChIKeyVRJAZCJBWPXQIN-UHFFFAOYSA-N
XLogP4.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide (CID 71719305) is 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(C(F)(F)F)c3Cl)CCCCC2)CC1.
What is the InChIKey of 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VRJAZCJBWPXQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClF3N3O3S/c1-2-15-33(31,32)29-13-11-28(12-14-29)21(9-4-3-5-10-21)16-27-20(30)17-7-6-8-18(19(17)23)22(24,25)26/h6-8H,2-5,9-16H2,1H3,(H,27,30).
What are the key properties of 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 510.02 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71719305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).