ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate

C14H18ClNO3S — CID 5187768

IUPACethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(CCl)SC)cc1
InChIInChI=1S/C14H18ClNO3S/c1-4-19-12(17)10-5-7-11(8-6-10)16-13(18)14(2,9-15)20-3/h5-8H,4,9H2,1-3H3,(H,16,18)
InChIKeyNGUOCNQUKOZROQ-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.16
Rot. Bonds6

About ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate

ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate (PubChem CID 5187768) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate
PubChem CID5187768
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Nameethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(CCl)SC)cc1
InChIInChI=1S/C14H18ClNO3S/c1-4-19-12(17)10-5-7-11(8-6-10)16-13(18)14(2,9-15)20-3/h5-8H,4,9H2,1-3H3,(H,16,18)
InChIKeyNGUOCNQUKOZROQ-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate (CID 5187768) is ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)(CCl)SC)cc1.
What is the InChIKey of ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate?
The InChIKey is NGUOCNQUKOZROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-4-19-12(17)10-5-7-11(8-6-10)16-13(18)14(2,9-15)20-3/h5-8H,4,9H2,1-3H3,(H,16,18).
What are the key properties of ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate?
ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate has a molecular weight of 315.82 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-2-methyl-2-methylsulfanylpropanoyl)amino]benzoate is sourced from PubChem (CID 5187768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).