1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine

C27H29ClF2N2O4S — CID 46099010

IUPAC1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClF2N2O4S/c1-19-6-11-25(35-2)27(16-19)37(33,34)32-14-12-31(13-15-32)17-26(20-7-9-21(28)10-8-20)36-18-22-23(29)4-3-5-24(22)30/h3-11,16,26H,12-15,17-18H2,1-2H3
InChIKeyQKXPOYXTDQXABG-UHFFFAOYSA-N
MW551.06 g/mol
LogP5.20
Rot. Bonds9

About 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine (PubChem CID 46099010) has the molecular formula C27H29ClF2N2O4S and a molecular weight of 551.06 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
PubChem CID46099010
Molecular FormulaC27H29ClF2N2O4S
Molecular Weight551.06 g/mol
Exact Mass550.15
IUPAC Name1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClF2N2O4S/c1-19-6-11-25(35-2)27(16-19)37(33,34)32-14-12-31(13-15-32)17-26(20-7-9-21(28)10-8-20)36-18-22-23(29)4-3-5-24(22)30/h3-11,16,26H,12-15,17-18H2,1-2H3
InChIKeyQKXPOYXTDQXABG-UHFFFAOYSA-N
XLogP5.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine (CID 46099010) is 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine is COc1ccc(C)cc1S(=O)(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
The InChIKey is QKXPOYXTDQXABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O4S/c1-19-6-11-25(35-2)27(16-19)37(33,34)32-14-12-31(13-15-32)17-26(20-7-9-21(28)10-8-20)36-18-22-23(29)4-3-5-24(22)30/h3-11,16,26H,12-15,17-18H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine has a molecular weight of 551.06 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 46099010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).