butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

C22H26N2O4S — CID 7732126

IUPACbutyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C22H26N2O4S/c1-3-4-12-28-22(27)17-8-10-18(11-9-17)23-20(25)14-29-15-21(26)24-19-7-5-6-16(2)13-19/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXWZJHMPXMXUKJS-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.26
Rot. Bonds10

About butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (PubChem CID 7732126) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
PubChem CID7732126
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Namebutyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C22H26N2O4S/c1-3-4-12-28-22(27)17-8-10-18(11-9-17)23-20(25)14-29-15-21(26)24-19-7-5-6-16(2)13-19/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXWZJHMPXMXUKJS-UHFFFAOYSA-N
XLogP4.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

pentyl 4-[(3-methylphenyl)carbamoyl]benzoate
CID 91735601
butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 40883460
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate
CID 43841165
propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732137
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (CID 7732126) is butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The InChIKey is XWZJHMPXMXUKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-4-12-28-22(27)17-8-10-18(11-9-17)23-20(25)14-29-15-21(26)24-19-7-5-6-16(2)13-19/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate has a molecular weight of 414.53 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7732126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).