3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid

C14H19NO6S — CID 119257683

IUPAC3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
SMILESCOCCCCC(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H19NO6S/c1-21-6-4-3-5-13(16)15-11-7-10(14(17)18)8-12(9-11)22(2,19)20/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJWXFWLSCHVSBHI-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.54
Rot. Bonds8

About 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid

3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid (PubChem CID 119257683) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
PubChem CID119257683
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
SMILESCOCCCCC(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H19NO6S/c1-21-6-4-3-5-13(16)15-11-7-10(14(17)18)8-12(9-11)22(2,19)20/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJWXFWLSCHVSBHI-UHFFFAOYSA-N
XLogP1.54
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
CID 119257865
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257644
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid (CID 119257683) is 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid is COCCCCC(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid?
The InChIKey is JWXFWLSCHVSBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-21-6-4-3-5-13(16)15-11-7-10(14(17)18)8-12(9-11)22(2,19)20/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid?
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).