4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

C19H19NO6S — CID 123106818

IUPAC4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCCOC(=O)c1ccccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19NO6S/c1-2-26-19(24)15-5-3-4-6-16(15)20-17(21)12-27(25)11-13-7-9-14(10-8-13)18(22)23/h3-10H,2,11-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyDDWHPRFOSAAWRK-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.45
Rot. Bonds8

About 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123106818) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123106818
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCCOC(=O)c1ccccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19NO6S/c1-2-26-19(24)15-5-3-4-6-16(15)20-17(21)12-27(25)11-13-7-9-14(10-8-13)18(22)23/h3-10H,2,11-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyDDWHPRFOSAAWRK-UHFFFAOYSA-N
XLogP2.45
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106760
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]benzoate
CID 2506632
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
2-[2-(2-ethoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 60662085
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-(5-bromopentanoylamino)benzoate
CID 103601672
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298
ethyl 2-[[5-(4-fluorophenyl)-5-oxopentanoyl]amino]benzoate
CID 110298164
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
CID 8760106

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123106818) is 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is CCOC(=O)c1ccccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is DDWHPRFOSAAWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-2-26-19(24)15-5-3-4-6-16(15)20-17(21)12-27(25)11-13-7-9-14(10-8-13)18(22)23/h3-10H,2,11-12H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 389.43 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).