butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate

C20H22ClNO3S — CID 7927019

IUPACbutyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO3S/c1-2-3-13-25-20(24)15-4-8-17(9-5-15)22-19(23)12-14-26-18-10-6-16(21)7-11-18/h4-11H,2-3,12-14H2,1H3,(H,22,23)
InChIKeyXJBDUVWOHJONFU-UHFFFAOYSA-N
MW391.92 g/mol
LogP5.42
Rot. Bonds9

About butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate

butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate (PubChem CID 7927019) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
PubChem CID7927019
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Namebutyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO3S/c1-2-3-13-25-20(24)15-4-8-17(9-5-15)22-19(23)12-14-26-18-10-6-16(21)7-11-18/h4-11H,2-3,12-14H2,1H3,(H,22,23)
InChIKeyXJBDUVWOHJONFU-UHFFFAOYSA-N
XLogP5.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 55.42
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

butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[[4-[2-(4-chlorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 2883144
N-(4-butylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257472
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 41272367
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
propyl 4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 19220847
N-(4-aminophenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 28555537

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate?
The IUPAC name of butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate (CID 7927019) is butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate?
The InChIKey is XJBDUVWOHJONFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-2-3-13-25-20(24)15-4-8-17(9-5-15)22-19(23)12-14-26-18-10-6-16(21)7-11-18/h4-11H,2-3,12-14H2,1H3,(H,22,23).
What are the key properties of butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate?
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate has a molecular weight of 391.92 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 7927019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).