methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate

C27H30FN3O4S2 — CID 122622921

IUPACmethyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN3O4S2/c1-35-27(32)25-19-24(36-18-13-21-5-3-2-4-6-21)11-12-26(25)29-37(33,34)31-16-14-30(15-17-31)20-22-7-9-23(28)10-8-22/h2-12,19,29H,13-18,20H2,1H3
InChIKeyZGKNVISIGLYZFU-UHFFFAOYSA-N
MW543.69 g/mol
LogP4.42
Rot. Bonds10

About methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate

methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate (PubChem CID 122622921) has the molecular formula C27H30FN3O4S2 and a molecular weight of 543.69 g/mol. Its IUPAC name is methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate
PubChem CID122622921
Molecular FormulaC27H30FN3O4S2
Molecular Weight543.69 g/mol
Exact Mass543.17
IUPAC Namemethyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN3O4S2/c1-35-27(32)25-19-24(36-18-13-21-5-3-2-4-6-21)11-12-26(25)29-37(33,34)31-16-14-30(15-17-31)20-22-7-9-23(28)10-8-22/h2-12,19,29H,13-18,20H2,1H3
InChIKeyZGKNVISIGLYZFU-UHFFFAOYSA-N
XLogP4.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate?
The IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate (CID 122622921) is methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate is COC(=O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate?
The InChIKey is ZGKNVISIGLYZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S2/c1-35-27(32)25-19-24(36-18-13-21-5-3-2-4-6-21)11-12-26(25)29-37(33,34)31-16-14-30(15-17-31)20-22-7-9-23(28)10-8-22/h2-12,19,29H,13-18,20H2,1H3.
What are the key properties of methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate?
methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate has a molecular weight of 543.69 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate is sourced from PubChem (CID 122622921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).