methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate

C14H18FNO4S — CID 107777632

IUPACmethyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(N)c(F)c2)CC1
InChIInChI=1S/C14H18FNO4S/c1-20-13(17)7-14(4-5-14)9-21(18,19)8-10-2-3-12(16)11(15)6-10/h2-3,6H,4-5,7-9,16H2,1H3
InChIKeyHOYZBKJXRZYWMU-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.67
Rot. Bonds6

About methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107777632) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107777632
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namemethyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(N)c(F)c2)CC1
InChIInChI=1S/C14H18FNO4S/c1-20-13(17)7-14(4-5-14)9-21(18,19)8-10-2-3-12(16)11(15)6-10/h2-3,6H,4-5,7-9,16H2,1H3
InChIKeyHOYZBKJXRZYWMU-UHFFFAOYSA-N
XLogP1.67
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-[(3,4-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776772
methyl 2-[1-[(4-chlorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776727
methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate
CID 107778688
methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776739
methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776726
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776733
methyl 2-[1-[(2,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776640
methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776694
methyl 2-[1-[(2-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776744
methyl 2-[1-(2-ethylsulfonylethylsulfonylmethyl)cyclopropyl]acetate
CID 107776601
methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000207
methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate
CID 107776669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate (CID 107777632) is methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)Cc2ccc(N)c(F)c2)CC1.
What is the InChIKey of methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is HOYZBKJXRZYWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-20-13(17)7-14(4-5-14)9-21(18,19)8-10-2-3-12(16)11(15)6-10/h2-3,6H,4-5,7-9,16H2,1H3.
What are the key properties of methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 315.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).