3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide

C14H20F2N2O3S — CID 42936101

IUPAC3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide
SMILESCC(c1ccc(F)c(F)c1)N(C)CCS(=O)(=O)CCC(N)=O
InChIInChI=1S/C14H20F2N2O3S/c1-10(11-3-4-12(15)13(16)9-11)18(2)6-8-22(20,21)7-5-14(17)19/h3-4,9-10H,5-8H2,1-2H3,(H2,17,19)
InChIKeyZWLIJFSBPPCXON-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.25
Rot. Bonds8

About 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide

3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide (PubChem CID 42936101) has the molecular formula C14H20F2N2O3S and a molecular weight of 334.39 g/mol. Its IUPAC name is 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide
PubChem CID42936101
Molecular FormulaC14H20F2N2O3S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC Name3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide
SMILESCC(c1ccc(F)c(F)c1)N(C)CCS(=O)(=O)CCC(N)=O
InChIInChI=1S/C14H20F2N2O3S/c1-10(11-3-4-12(15)13(16)9-11)18(2)6-8-22(20,21)7-5-14(17)19/h3-4,9-10H,5-8H2,1-2H3,(H2,17,19)
InChIKeyZWLIJFSBPPCXON-UHFFFAOYSA-N
XLogP1.25
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide?
The IUPAC name of 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide (CID 42936101) is 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide is CC(c1ccc(F)c(F)c1)N(C)CCS(=O)(=O)CCC(N)=O.
What is the InChIKey of 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide?
The InChIKey is ZWLIJFSBPPCXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3S/c1-10(11-3-4-12(15)13(16)9-11)18(2)6-8-22(20,21)7-5-14(17)19/h3-4,9-10H,5-8H2,1-2H3,(H2,17,19).
What are the key properties of 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide?
3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide has a molecular weight of 334.39 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide is sourced from PubChem (CID 42936101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).