4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid

C14H19NO5S — CID 119168684

IUPAC4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
SMILESCCCS(=O)(=O)CC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-2-9-21(19,20)10-13(16)15-8-7-11-3-5-12(6-4-11)14(17)18/h3-6H,2,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyXCTSWYOZTQUJDZ-UHFFFAOYSA-N
MW313.37 g/mol
LogP0.87
Rot. Bonds8

About 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid

4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid (PubChem CID 119168684) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
PubChem CID119168684
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
SMILESCCCS(=O)(=O)CC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-2-9-21(19,20)10-13(16)15-8-7-11-3-5-12(6-4-11)14(17)18/h3-6H,2,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyXCTSWYOZTQUJDZ-UHFFFAOYSA-N
XLogP0.87
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid
CID 119353555
4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid
CID 119168616
N-propyl-2-propylsulfonylacetamide
CID 86989509
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871
4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid
CID 120513010
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832
4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
CID 119168661
4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid (CID 119168684) is 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid is CCCS(=O)(=O)CC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid?
The InChIKey is XCTSWYOZTQUJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-9-21(19,20)10-13(16)15-8-7-11-3-5-12(6-4-11)14(17)18/h3-6H,2,7-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid?
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 119168684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).