methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate

C19H18Cl2FNO3S — CID 67726333

IUPACmethyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1c(Cl)cc(Cl)cc1NC(=O)CSCCCc1ccccc1F
InChIInChI=1S/C19H18Cl2FNO3S/c1-26-19(25)18-14(21)9-13(20)10-16(18)23-17(24)11-27-8-4-6-12-5-2-3-7-15(12)22/h2-3,5,7,9-10H,4,6,8,11H2,1H3,(H,23,24)
InChIKeyXZZHKVIAMRKCTB-UHFFFAOYSA-N
MW430.33 g/mol
LogP5.22
Rot. Bonds8

About methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate

methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate (PubChem CID 67726333) has the molecular formula C19H18Cl2FNO3S and a molecular weight of 430.33 g/mol. Its IUPAC name is methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate
PubChem CID67726333
Molecular FormulaC19H18Cl2FNO3S
Molecular Weight430.33 g/mol
Exact Mass429.04
IUPAC Namemethyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1c(Cl)cc(Cl)cc1NC(=O)CSCCCc1ccccc1F
InChIInChI=1S/C19H18Cl2FNO3S/c1-26-19(25)18-14(21)9-13(20)10-16(18)23-17(24)11-27-8-4-6-12-5-2-3-7-15(12)22/h2-3,5,7,9-10H,4,6,8,11H2,1H3,(H,23,24)
InChIKeyXZZHKVIAMRKCTB-UHFFFAOYSA-N
XLogP5.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 56982721
methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate
CID 54154831
methyl 2-[(2-bromoacetyl)amino]-4,6-dichlorobenzoate
CID 22364769
methyl 4-chloro-2-[[2-(2-fluorophenyl)acetyl]amino]benzoate
CID 2090617
methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 31542477
methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate
CID 68817719
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
2-(3-aminopropylsulfanyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 66217565
N-(2-fluorophenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 60623801
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7731773
methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid
CID 157481591
N-(5-chloro-2-methylphenyl)-3-[2-(2-fluorophenyl)ethylamino]propanamide
CID 109024857

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate (CID 67726333) is methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate is COC(=O)c1c(Cl)cc(Cl)cc1NC(=O)CSCCCc1ccccc1F.
What is the InChIKey of methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate?
The InChIKey is XZZHKVIAMRKCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FNO3S/c1-26-19(25)18-14(21)9-13(20)10-16(18)23-17(24)11-27-8-4-6-12-5-2-3-7-15(12)22/h2-3,5,7,9-10H,4,6,8,11H2,1H3,(H,23,24).
What are the key properties of methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate?
methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate has a molecular weight of 430.33 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 67726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).