propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

C20H21ClN2O4S — CID 7732137

IUPACpropyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-2-11-27-20(26)14-3-7-16(8-4-14)22-18(24)12-28-13-19(25)23-17-9-5-15(21)6-10-17/h3-10H,2,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyIPZFAHGWAYVDBQ-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.22
Rot. Bonds9

About propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (PubChem CID 7732137) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
PubChem CID7732137
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Namepropyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-2-11-27-20(26)14-3-7-16(8-4-14)22-18(24)12-28-13-19(25)23-17-9-5-15(21)6-10-17/h3-10H,2,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyIPZFAHGWAYVDBQ-UHFFFAOYSA-N
XLogP4.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

propyl 4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 19220847
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
propyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 7185050
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732126
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
2-ethoxyethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]benzoate
CID 19171776
propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 4632527
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 115593329
[2-(4-chloroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 7574746

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (CID 7732137) is propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The InChIKey is IPZFAHGWAYVDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-2-11-27-20(26)14-3-7-16(8-4-14)22-18(24)12-28-13-19(25)23-17-9-5-15(21)6-10-17/h3-10H,2,11-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate has a molecular weight of 420.92 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7732137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).