methyl 4-(3-phenylsulfanylpropanoylamino)benzoate

C17H17NO3S — CID 971982

IUPACmethyl 4-(3-phenylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-21-17(20)13-7-9-14(10-8-13)18-16(19)11-12-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyHKXQQDMHADKKOZ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.59
Rot. Bonds6

About methyl 4-(3-phenylsulfanylpropanoylamino)benzoate

methyl 4-(3-phenylsulfanylpropanoylamino)benzoate (PubChem CID 971982) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 4-(3-phenylsulfanylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-phenylsulfanylpropanoylamino)benzoate
PubChem CID971982
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namemethyl 4-(3-phenylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-21-17(20)13-7-9-14(10-8-13)18-16(19)11-12-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyHKXQQDMHADKKOZ-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenylsulfanylpropanoylamino)benzoate?
The IUPAC name of methyl 4-(3-phenylsulfanylpropanoylamino)benzoate (CID 971982) is methyl 4-(3-phenylsulfanylpropanoylamino)benzoate.
What is the SMILES notation for methyl 4-(3-phenylsulfanylpropanoylamino)benzoate?
The canonical SMILES for methyl 4-(3-phenylsulfanylpropanoylamino)benzoate is COC(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1.
What is the InChIKey of methyl 4-(3-phenylsulfanylpropanoylamino)benzoate?
The InChIKey is HKXQQDMHADKKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-21-17(20)13-7-9-14(10-8-13)18-16(19)11-12-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of methyl 4-(3-phenylsulfanylpropanoylamino)benzoate?
methyl 4-(3-phenylsulfanylpropanoylamino)benzoate has a molecular weight of 315.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenylsulfanylpropanoylamino)benzoate is sourced from PubChem (CID 971982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).