N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide

C20H27FN2O5S — CID 18789968

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2F)cc1OC
InChIInChI=1S/C20H27FN2O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12H2,1-4H3
InChIKeyQLIFUALSJGRAKX-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.77
Rot. Bonds11

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide (PubChem CID 18789968) has the molecular formula C20H27FN2O5S and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide
PubChem CID18789968
Molecular FormulaC20H27FN2O5S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2F)cc1OC
InChIInChI=1S/C20H27FN2O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12H2,1-4H3
InChIKeyQLIFUALSJGRAKX-UHFFFAOYSA-N
XLogP2.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide (CID 18789968) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide is COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2F)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide?
The InChIKey is QLIFUALSJGRAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12H2,1-4H3.
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide has a molecular weight of 426.51 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]-3-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 18789968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).