ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate

C23H26ClFN2O4S — CID 156760428

IUPACethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2(C)C)cc1F
InChIInChI=1S/C23H26ClFN2O4S/c1-4-31-21(28)14-32(30)20-9-8-16(12-19(20)25)22(29)27-11-10-26(15-23(27,2)3)18-7-5-6-17(24)13-18/h5-9,12-13H,4,10-11,14-15H2,1-3H3
InChIKeyPXRSTSVAKQOQMY-UHFFFAOYSA-N
MW480.99 g/mol
LogP3.89
Rot. Bonds6

About ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate

ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate (PubChem CID 156760428) has the molecular formula C23H26ClFN2O4S and a molecular weight of 480.99 g/mol. Its IUPAC name is ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate
PubChem CID156760428
Molecular FormulaC23H26ClFN2O4S
Molecular Weight480.99 g/mol
Exact Mass480.13
IUPAC Nameethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2(C)C)cc1F
InChIInChI=1S/C23H26ClFN2O4S/c1-4-31-21(28)14-32(30)20-9-8-16(12-19(20)25)22(29)27-11-10-26(15-23(27,2)3)18-7-5-6-17(24)13-18/h5-9,12-13H,4,10-11,14-15H2,1-3H3
InChIKeyPXRSTSVAKQOQMY-UHFFFAOYSA-N
XLogP3.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate?
The IUPAC name of ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate (CID 156760428) is ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate.
What is the SMILES notation for ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate?
The canonical SMILES for ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate is CCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2(C)C)cc1F.
What is the InChIKey of ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate?
The InChIKey is PXRSTSVAKQOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O4S/c1-4-31-21(28)14-32(30)20-9-8-16(12-19(20)25)22(29)27-11-10-26(15-23(27,2)3)18-7-5-6-17(24)13-18/h5-9,12-13H,4,10-11,14-15H2,1-3H3.
What are the key properties of ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate?
ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate has a molecular weight of 480.99 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate is sourced from PubChem (CID 156760428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).