2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid

C13H17NO6S — CID 61486233

IUPAC2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCOCCCNC(=O)CS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO6S/c1-20-8-4-7-14-12(15)9-21(18,19)11-6-3-2-5-10(11)13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyAGFVTCMGUNRAQF-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.31
Rot. Bonds8

About 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid

2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 61486233) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid
PubChem CID61486233
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCOCCCNC(=O)CS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO6S/c1-20-8-4-7-14-12(15)9-21(18,19)11-6-3-2-5-10(11)13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyAGFVTCMGUNRAQF-UHFFFAOYSA-N
XLogP0.31
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.31
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

2-(benzenesulfonyl)-N-(2-methoxyethyl)acetamide
CID 4669568
N-(3-methoxypropyl)-2-sulfamoylbenzamide
CID 43164716
2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 55140299
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 24703260
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-methoxypropyl)propanamide
CID 110343036
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 60910671
N-butyl-2-(2-fluorophenyl)sulfonylacetamide
CID 47148223
2-benzoyl-N-(3-methoxypropyl)benzamide
CID 11841231
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
CID 162788168
2-methoxy-N-[2-(3-methoxypropylamino)-2-oxoethyl]benzamide
CID 47101310
2-(benzenesulfonamido)-N-(3-methoxypropyl)benzamide
CID 2967457

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid (CID 61486233) is 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid is COCCCNC(=O)CS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is AGFVTCMGUNRAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-20-8-4-7-14-12(15)9-21(18,19)11-6-3-2-5-10(11)13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid?
2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 61486233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).