N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine

C13H18FNO3S — CID 43177636

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(C)NC2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C13H18FNO3S/c1-9(15-11-5-6-19(16,17)8-11)10-3-4-13(18-2)12(14)7-10/h3-4,7,9,11,15H,5-6,8H2,1-2H3
InChIKeyBXDUZEOYAXNJGU-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.67
Rot. Bonds4

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 43177636) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID43177636
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(C)NC2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C13H18FNO3S/c1-9(15-11-5-6-19(16,17)8-11)10-3-4-13(18-2)12(14)7-10/h3-4,7,9,11,15H,5-6,8H2,1-2H3
InChIKeyBXDUZEOYAXNJGU-UHFFFAOYSA-N
XLogP1.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

NoName_3561
CID 98272
[(4-Methoxyphenyl)methyl][1-(thiophen-2-yl)propan-2-yl]amine
CID 4868415
2-(4-Methoxyphenyl)-1,3-thiazolidin-4-one
CID 3158592
N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 45479970
N-octyl-2-(p-anisylamino)ethanesulfonamide
CID 45479972
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide;hydrochloride
CID 16246183
N-cyclohexyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 45479971
N-cyclopentyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 44602027
N-butyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 44602034
N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 45479969
2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 45479991
N-[1-(4-butoxyphenyl)ethyl]-3-[(2-fluorobenzyl)sulfonyl]propanamide
CID 4129978

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 43177636) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine is COc1ccc(C(C)NC2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is BXDUZEOYAXNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9(15-11-5-6-19(16,17)8-11)10-3-4-13(18-2)12(14)7-10/h3-4,7,9,11,15H,5-6,8H2,1-2H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 287.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43177636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).