methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate

C17H15ClFNO3S — CID 55881305

IUPACmethyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H15ClFNO3S/c1-10(17(22)23-2)24-15-6-4-3-5-12(15)16(21)20-11-7-8-13(18)14(19)9-11/h3-10H,1-2H3,(H,20,21)
InChIKeyAGUDDLHZCAPEMX-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.39
Rot. Bonds5

About methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55881305) has the molecular formula C17H15ClFNO3S and a molecular weight of 367.83 g/mol. Its IUPAC name is methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
PubChem CID55881305
Molecular FormulaC17H15ClFNO3S
Molecular Weight367.83 g/mol
Exact Mass367.04
IUPAC Namemethyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H15ClFNO3S/c1-10(17(22)23-2)24-15-6-4-3-5-12(15)16(21)20-11-7-8-13(18)14(19)9-11/h3-10H,1-2H3,(H,20,21)
InChIKeyAGUDDLHZCAPEMX-UHFFFAOYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
N-(3-chloro-4-fluorophenyl)-2-propan-2-ylsulfanylbenzamide
CID 9173217
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119181392
2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide
CID 100743961
methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60531523
N-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)benzamide
CID 63107936
2-bromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 47227901
N-(4-chloro-3-fluorophenyl)-2-iodobenzamide
CID 47227907
methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate
CID 55875724
methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 55883528
N-(4-chlorophenyl)-2-propan-2-ylsulfanylbenzamide
CID 17224527
N-(4-chloro-3-fluorophenyl)-2-(ethylamino)benzamide
CID 62177542

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate (CID 55881305) is methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is AGUDDLHZCAPEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3S/c1-10(17(22)23-2)24-15-6-4-3-5-12(15)16(21)20-11-7-8-13(18)14(19)9-11/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 367.83 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55881305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).