4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid

C14H19NO5S — CID 120534959

IUPAC4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)NC(C)CCC(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-3-21(19,20)12-6-4-5-11(9-12)14(18)15-10(2)7-8-13(16)17/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyAFXSIBPSJULARQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.46
Rot. Bonds7

About 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid

4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid (PubChem CID 120534959) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid
PubChem CID120534959
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)NC(C)CCC(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-3-21(19,20)12-6-4-5-11(9-12)14(18)15-10(2)7-8-13(16)17/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyAFXSIBPSJULARQ-UHFFFAOYSA-N
XLogP1.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-cyclohexylpropan-2-yl]-3-ethylsulfonylbenzamide
CID 126803450
3-[benzenesulfonyl(methyl)amino]-N-pentan-2-ylbenzamide
CID 132654285
3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 61470964
3-[methyl(phenyl)sulfamoyl]-N-[(2R)-2-[[3-[methyl(phenyl)sulfamoyl]benzoyl]amino]propyl]benzamide
CID 92853144
3-[methyl(phenyl)sulfamoyl]-N-[2-[[3-[methyl(phenyl)sulfamoyl]benzoyl]amino]propyl]benzamide
CID 4230999
N-[(2S)-1-aminopropan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 120505672
3-(2-methoxyethylsulfamoyl)-N-(5-methylhexan-2-yl)benzamide
CID 134019674
4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid
CID 120534820
N-[(2R)-pentan-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 30906636
3-[(4-methylphenyl)sulfamoyl]-N-pentan-2-ylbenzamide
CID 132654290
4-[(4-chloro-3-methylbenzoyl)amino]pentanoic acid
CID 113397105
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid?
The IUPAC name of 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid (CID 120534959) is 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid is CCS(=O)(=O)c1cccc(C(=O)NC(C)CCC(=O)O)c1.
What is the InChIKey of 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid?
The InChIKey is AFXSIBPSJULARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-21(19,20)12-6-4-5-11(9-12)14(18)15-10(2)7-8-13(16)17/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid?
4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 120534959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).