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

C23H30FN3O4S — CID 126541234

IUPACmethyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C23H30FN3O4S/c1-4-32(29,30)27(17-20-9-8-19(15-22(20)24)23(28)31-3)21-7-5-6-18(14-21)16-26-12-10-25(2)11-13-26/h5-9,14-15H,4,10-13,16-17H2,1-3H3
InChIKeyHOODYGVWRPIKBM-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.72
Rot. Bonds8

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

methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate (PubChem CID 126541234) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
PubChem CID126541234
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Namemethyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C23H30FN3O4S/c1-4-32(29,30)27(17-20-9-8-19(15-22(20)24)23(28)31-3)21-7-5-6-18(14-21)16-26-12-10-25(2)11-13-26/h5-9,14-15H,4,10-13,16-17H2,1-3H3
InChIKeyHOODYGVWRPIKBM-UHFFFAOYSA-N
XLogP2.72
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate (CID 126541234) is methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate is CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(CN2CCN(C)CC2)c1.
What is the InChIKey of methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate?
The InChIKey is HOODYGVWRPIKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-4-32(29,30)27(17-20-9-8-19(15-22(20)24)23(28)31-3)21-7-5-6-18(14-21)16-26-12-10-25(2)11-13-26/h5-9,14-15H,4,10-13,16-17H2,1-3H3.
What are the key properties of methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate?
methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate has a molecular weight of 463.58 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 126541234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).