methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate

C23H29FN2O4S — CID 126541121

IUPACmethyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(C2CCN(C)CC2)c1
InChIInChI=1S/C23H29FN2O4S/c1-4-31(28,29)26(16-20-9-8-19(15-22(20)24)23(27)30-3)21-7-5-6-18(14-21)17-10-12-25(2)13-11-17/h5-9,14-15,17H,4,10-13,16H2,1-3H3
InChIKeyUUYVBLKZEOSUNN-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.78
Rot. Bonds7

About methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate

methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate (PubChem CID 126541121) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate
PubChem CID126541121
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Namemethyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(C2CCN(C)CC2)c1
InChIInChI=1S/C23H29FN2O4S/c1-4-31(28,29)26(16-20-9-8-19(15-22(20)24)23(27)30-3)21-7-5-6-18(14-21)17-10-12-25(2)13-11-17/h5-9,14-15,17H,4,10-13,16H2,1-3H3
InChIKeyUUYVBLKZEOSUNN-UHFFFAOYSA-N
XLogP3.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate (CID 126541121) is methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate is CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(C2CCN(C)CC2)c1.
What is the InChIKey of methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate?
The InChIKey is UUYVBLKZEOSUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-4-31(28,29)26(16-20-9-8-19(15-22(20)24)23(27)30-3)21-7-5-6-18(14-21)17-10-12-25(2)13-11-17/h5-9,14-15,17H,4,10-13,16H2,1-3H3.
What are the key properties of methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate?
methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate has a molecular weight of 448.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 126541121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).