4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

C20H23NO4S — CID 123106803

IUPAC4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCCc1cccc(C)c1NC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-4-16-7-5-6-13(2)18(16)21-19(22)14(3)26(25)12-15-8-10-17(11-9-15)20(23)24/h5-11,14H,4,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyOGDGOYXNFUVVKD-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.53
Rot. Bonds7

About 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (PubChem CID 123106803) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
PubChem CID123106803
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCCc1cccc(C)c1NC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-4-16-7-5-6-13(2)18(16)21-19(22)14(3)26(25)12-15-8-10-17(11-9-15)20(23)24/h5-11,14H,4,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyOGDGOYXNFUVVKD-UHFFFAOYSA-N
XLogP3.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106804
4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106791
4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid
CID 123106792
(2R)-2-amino-N-(2-ethyl-6-methylphenyl)-3-methylbutanamide
CID 79011736
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid
CID 112517138
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23971950
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 4257505
4-tert-butyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 1226062
3-N-butan-2-yl-1-N-(2-ethyl-6-methylphenyl)benzene-1,3-dicarboxamide
CID 109051527
(2R)-2-amino-N-(2-ethyl-6-methylphenyl)-2-phenylacetamide
CID 61148140
4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106877

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (CID 123106803) is 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is CCc1cccc(C)c1NC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The InChIKey is OGDGOYXNFUVVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-16-7-5-6-13(2)18(16)21-19(22)14(3)26(25)12-15-8-10-17(11-9-15)20(23)24/h5-11,14H,4,12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid has a molecular weight of 373.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).