[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate

C16H22N2O5S — CID 30810938

IUPAC[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-2-3-10-17-15(19)11-23-16(20)12-4-8-14(9-5-12)24(21,22)18-13-6-7-13/h4-5,8-9,13,18H,2-3,6-7,10-11H2,1H3,(H,17,19)
InChIKeyJJLJYOMFKALZNL-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.20
Rot. Bonds9

About [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate

[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate (PubChem CID 30810938) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
PubChem CID30810938
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-2-3-10-17-15(19)11-23-16(20)12-4-8-14(9-5-12)24(21,22)18-13-6-7-13/h4-5,8-9,13,18H,2-3,6-7,10-11H2,1H3,(H,17,19)
InChIKeyJJLJYOMFKALZNL-UHFFFAOYSA-N
XLogP1.20
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.20
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

N-butyl-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamide
CID 45374355
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818823
2-[4-(cyclopentylsulfamoyl)phenoxy]-N-pentylacetamide
CID 45375351
[2-oxo-2-(propylamino)ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519308
[2-(4-methylphenyl)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 55380270
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
[2-(cyclopropylamino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571054
ethyl 4-[(3-methylcyclopentyl)sulfamoyl]benzoate
CID 114545305
[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 9338707
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46603077
4-(cyclohexylsulfamoyl)-N-pentylbenzamide
CID 109059553
[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645186

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate (CID 30810938) is [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate is CCCCNC(=O)COC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate?
The InChIKey is JJLJYOMFKALZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-3-10-17-15(19)11-23-16(20)12-4-8-14(9-5-12)24(21,22)18-13-6-7-13/h4-5,8-9,13,18H,2-3,6-7,10-11H2,1H3,(H,17,19).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate?
[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate has a molecular weight of 354.43 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 30810938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).