N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide

C28H32Cl2FN3O2S — CID 19045818

IUPACN-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(CCCN1CCN(c2ccc(F)cc2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2FN3O2S/c1-37(35,36)32-21-28(22-3-7-24(29)8-4-22,23-5-9-25(30)10-6-23)15-2-16-33-17-19-34(20-18-33)27-13-11-26(31)12-14-27/h3-14,32H,2,15-21H2,1H3
InChIKeyPPEKVNOGXOINEK-UHFFFAOYSA-N
MW564.55 g/mol
LogP5.57
Rot. Bonds10

About N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide

N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide (PubChem CID 19045818) has the molecular formula C28H32Cl2FN3O2S and a molecular weight of 564.55 g/mol. Its IUPAC name is N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide
PubChem CID19045818
Molecular FormulaC28H32Cl2FN3O2S
Molecular Weight564.55 g/mol
Exact Mass563.16
IUPAC NameN-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(CCCN1CCN(c2ccc(F)cc2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2FN3O2S/c1-37(35,36)32-21-28(22-3-7-24(29)8-4-22,23-5-9-25(30)10-6-23)15-2-16-33-17-19-34(20-18-33)27-13-11-26(31)12-14-27/h3-14,32H,2,15-21H2,1H3
InChIKeyPPEKVNOGXOINEK-UHFFFAOYSA-N
XLogP5.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide?
The IUPAC name of N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide (CID 19045818) is N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide.
What is the SMILES notation for N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide?
The canonical SMILES for N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide is CS(=O)(=O)NCC(CCCN1CCN(c2ccc(F)cc2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide?
The InChIKey is PPEKVNOGXOINEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN3O2S/c1-37(35,36)32-21-28(22-3-7-24(29)8-4-22,23-5-9-25(30)10-6-23)15-2-16-33-17-19-34(20-18-33)27-13-11-26(31)12-14-27/h3-14,32H,2,15-21H2,1H3.
What are the key properties of N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide?
N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide has a molecular weight of 564.55 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide is sourced from PubChem (CID 19045818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).