5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid

C13H17NO5S — CID 62033959

IUPAC5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
SMILESCS(=O)(=O)c1cccc(C(=O)NCCCCC(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-20(18,19)11-6-4-5-10(9-11)13(17)14-8-3-2-7-12(15)16/h4-6,9H,2-3,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyAYRVUUHKYHUGOF-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.07
Rot. Bonds7

About 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid

5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid (PubChem CID 62033959) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
PubChem CID62033959
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
SMILESCS(=O)(=O)c1cccc(C(=O)NCCCCC(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-20(18,19)11-6-4-5-10(9-11)13(17)14-8-3-2-7-12(15)16/h4-6,9H,2-3,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyAYRVUUHKYHUGOF-UHFFFAOYSA-N
XLogP1.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-iodohexyl)-3-methylsulfonylbenzamide
CID 107848585
5-[[3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]pentanoic acid
CID 119235246
N-(3,3-diphenylpropyl)-3-methylsulfonylbenzamide
CID 26881037
2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 80537996
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
CID 119219761
5-[[3-(sulfamoylmethyl)benzoyl]amino]pentanoic acid
CID 119235172
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid
CID 120524109
8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid
CID 120689510
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
4-(3-methylsulfonylbenzoyl)oxybutanoic acid
CID 126727208
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
The IUPAC name of 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid (CID 62033959) is 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid is CS(=O)(=O)c1cccc(C(=O)NCCCCC(=O)O)c1.
What is the InChIKey of 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
The InChIKey is AYRVUUHKYHUGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-20(18,19)11-6-4-5-10(9-11)13(17)14-8-3-2-7-12(15)16/h4-6,9H,2-3,7-8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 62033959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).