2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid

C19H18FNO3S — CID 120977365

IUPAC2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCc1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNO3S/c20-13-3-7-15(8-4-13)25-14-5-1-12(2-6-14)11-21-18(22)16-9-10-17(16)19(23)24/h1-8,16-17H,9-11H2,(H,21,22)(H,23,24)
InChIKeyVNTQJSLZOURWMG-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.70
Rot. Bonds6

About 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid

2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120977365) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120977365
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCc1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNO3S/c20-13-3-7-15(8-4-13)25-14-5-1-12(2-6-14)11-21-18(22)16-9-10-17(16)19(23)24/h1-8,16-17H,9-11H2,(H,21,22)(H,23,24)
InChIKeyVNTQJSLZOURWMG-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
2-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974686
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
4-amino-N-[(4-fluorophenyl)methyl]oxolane-3-carboxamide
CID 66239603
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977242
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379047
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211115

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120977365) is 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)NCc1ccc(Sc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is VNTQJSLZOURWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c20-13-3-7-15(8-4-13)25-14-5-1-12(2-6-14)11-21-18(22)16-9-10-17(16)19(23)24/h1-8,16-17H,9-11H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).