4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

C21H25NO4S — CID 123106804

IUPAC4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCCc1cccc(CC)c1NC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25NO4S/c1-4-16-7-6-8-17(5-2)19(16)22-20(23)14(3)27(26)13-15-9-11-18(12-10-15)21(24)25/h6-12,14H,4-5,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAWYYDIUFBIVAEX-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.79
Rot. Bonds8

About 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (PubChem CID 123106804) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
PubChem CID123106804
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCCc1cccc(CC)c1NC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25NO4S/c1-4-16-7-6-8-17(5-2)19(16)22-20(23)14(3)27(26)13-15-9-11-18(12-10-15)21(24)25/h6-12,14H,4-5,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAWYYDIUFBIVAEX-UHFFFAOYSA-N
XLogP3.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (CID 123106804) is 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is CCc1cccc(CC)c1NC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The InChIKey is AWYYDIUFBIVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-16-7-6-8-17(5-2)19(16)22-20(23)14(3)27(26)13-15-9-11-18(12-10-15)21(24)25/h6-12,14H,4-5,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid has a molecular weight of 387.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).