methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate

C15H21NO3S — CID 78786747

IUPACmethyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCCCCNC(=O)CSCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO3S/c1-3-4-9-16-14(17)11-20-10-12-5-7-13(8-6-12)15(18)19-2/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyOLWRFWZORBLIEI-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.62
Rot. Bonds8

About methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate

methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate (PubChem CID 78786747) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate
PubChem CID78786747
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namemethyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCCCCNC(=O)CSCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO3S/c1-3-4-9-16-14(17)11-20-10-12-5-7-13(8-6-12)15(18)19-2/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyOLWRFWZORBLIEI-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.62
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

methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate
CID 114232879
2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
CID 84603000
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide
CID 17309862
methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate
CID 167356782
methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate
CID 55870970
N-(2-ethylhexyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 133244562
N-(2-methoxyethyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279569
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 126143761

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate (CID 78786747) is methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate is CCCCNC(=O)CSCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate?
The InChIKey is OLWRFWZORBLIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-4-9-16-14(17)11-20-10-12-5-7-13(8-6-12)15(18)19-2/h5-8H,3-4,9-11H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate?
methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate has a molecular weight of 295.40 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 78786747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).