2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

C14H14ClF2NO3S — CID 120976292

IUPAC2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1cccc(Cl)c1SCC(F)F
InChIInChI=1S/C14H14ClF2NO3S/c15-9-2-1-3-10(12(9)22-6-11(16)17)18-13(19)7-4-5-8(7)14(20)21/h1-3,7-8,11H,4-6H2,(H,18,19)(H,20,21)
InChIKeyOANPNTXWTNOYJG-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.75
Rot. Bonds6

About 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120976292) has the molecular formula C14H14ClF2NO3S and a molecular weight of 349.79 g/mol. Its IUPAC name is 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120976292
Molecular FormulaC14H14ClF2NO3S
Molecular Weight349.79 g/mol
Exact Mass349.04
IUPAC Name2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1cccc(Cl)c1SCC(F)F
InChIInChI=1S/C14H14ClF2NO3S/c15-9-2-1-3-10(12(9)22-6-11(16)17)18-13(19)7-4-5-8(7)14(20)21/h1-3,7-8,11H,4-6H2,(H,18,19)(H,20,21)
InChIKeyOANPNTXWTNOYJG-UHFFFAOYSA-N
XLogP3.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid 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

4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122085114
N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-(methylamino)acetamide
CID 119795086
3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide
CID 120501239
2-[(2,3-dichlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977750
trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 786077
2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974553
2-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975465
1-[2-[3-chloro-2-(2,2-difluoroethylsulfanyl)anilino]acetyl]imidazolidin-2-one
CID 122141138
2-[[3-chloro-2-(dimethylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868200
2-[(2-pyrrolidin-1-ylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974434
trans-(1R,2R)-2-(naphthalen-1-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 823443
2-[[2-(methanesulfonamido)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974718

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 120976292) is 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)Nc1cccc(Cl)c1SCC(F)F.
What is the InChIKey of 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is OANPNTXWTNOYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO3S/c15-9-2-1-3-10(12(9)22-6-11(16)17)18-13(19)7-4-5-8(7)14(20)21/h1-3,7-8,11H,4-6H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 349.79 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).