propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate

C18H19NO3S — CID 2289705

IUPACpropyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-2-12-22-18(21)14-8-10-15(11-9-14)19-17(20)13-23-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyBRGKGAURBFJWKD-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.98
Rot. Bonds7

About propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate

propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate (PubChem CID 2289705) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
PubChem CID2289705
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namepropyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-2-12-22-18(21)14-8-10-15(11-9-14)19-17(20)13-23-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyBRGKGAURBFJWKD-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732137
2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785292
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703
propyl 4-[[2-(1-phenylethylamino)acetyl]amino]benzoate
CID 54814917
propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 7784954
ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782234
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
The IUPAC name of propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate (CID 2289705) is propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
The canonical SMILES for propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1.
What is the InChIKey of propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
The InChIKey is BRGKGAURBFJWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-12-22-18(21)14-8-10-15(11-9-14)19-17(20)13-23-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,19,20).
What are the key properties of propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate has a molecular weight of 329.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 2289705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).