methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate

C19H20ClNO3S — CID 46530131

IUPACmethyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO3S/c1-24-19(23)15-4-2-14(3-5-15)10-12-21-18(22)11-13-25-17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,22)
InChIKeyIGMDZJVPUPQJEB-UHFFFAOYSA-N
MW377.89 g/mol
LogP3.97
Rot. Bonds8

About methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate

methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate (PubChem CID 46530131) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate
PubChem CID46530131
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Namemethyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO3S/c1-24-19(23)15-4-2-14(3-5-15)10-12-21-18(22)11-13-25-17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,22)
InChIKeyIGMDZJVPUPQJEB-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
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methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
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methyl 4-[acetyl-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 113176399
N-[2-(4-chlorophenyl)ethyl]butanamide
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3-(4-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 883208
methyl 4-[3-(3-aminopropanoylamino)propyl]benzoate
CID 70362485
3-(4-chlorophenyl)sulfanyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
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methyl 4-[2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]ethyl]benzoate
CID 55559807
4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate (CID 46530131) is methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)CCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate?
The InChIKey is IGMDZJVPUPQJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-24-19(23)15-4-2-14(3-5-15)10-12-21-18(22)11-13-25-17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,22).
What are the key properties of methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate?
methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate has a molecular weight of 377.89 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate is sourced from PubChem (CID 46530131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).