methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate

C17H16ClNO4S — CID 22364770

IUPACmethyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CS(=O)Cc1ccccc1
InChIInChI=1S/C17H16ClNO4S/c1-23-17(21)14-8-7-13(18)9-15(14)19-16(20)11-24(22)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyBFTGFYFPAWNGHU-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.01
Rot. Bonds6

About methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate

methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate (PubChem CID 22364770) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate
PubChem CID22364770
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Namemethyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CS(=O)Cc1ccccc1
InChIInChI=1S/C17H16ClNO4S/c1-23-17(21)14-8-7-13(18)9-15(14)19-16(20)11-24(22)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyBFTGFYFPAWNGHU-UHFFFAOYSA-N
XLogP3.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate (CID 22364770) is methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1NC(=O)CS(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate?
The InChIKey is BFTGFYFPAWNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c1-23-17(21)14-8-7-13(18)9-15(14)19-16(20)11-24(22)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate?
methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate has a molecular weight of 365.84 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate is sourced from PubChem (CID 22364770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).