methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate

C21H25FN2O5S — CID 59326736

IUPACmethyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)N1CCN(C(=O)c2c(C)c(CC(=O)OC)cc3ccc(F)cc23)CC1
InChIInChI=1S/C21H25FN2O5S/c1-4-30(27,28)24-9-7-23(8-10-24)21(26)20-14(2)16(12-19(25)29-3)11-15-5-6-17(22)13-18(15)20/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyWJUUYLYVKIYCPO-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.11
Rot. Bonds5

About methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate

methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate (PubChem CID 59326736) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
PubChem CID59326736
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Namemethyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)N1CCN(C(=O)c2c(C)c(CC(=O)OC)cc3ccc(F)cc23)CC1
InChIInChI=1S/C21H25FN2O5S/c1-4-30(27,28)24-9-7-23(8-10-24)21(26)20-14(2)16(12-19(25)29-3)11-15-5-6-17(22)13-18(15)20/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyWJUUYLYVKIYCPO-UHFFFAOYSA-N
XLogP2.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate 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 methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate (CID 59326736) is methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate is CCS(=O)(=O)N1CCN(C(=O)c2c(C)c(CC(=O)OC)cc3ccc(F)cc23)CC1.
What is the InChIKey of methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The InChIKey is WJUUYLYVKIYCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-4-30(27,28)24-9-7-23(8-10-24)21(26)20-14(2)16(12-19(25)29-3)11-15-5-6-17(22)13-18(15)20/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate has a molecular weight of 436.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 59326736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).