[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate

C21H22N2O5S — CID 38851740

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C21H22N2O5S/c1-2-13-23-29(26,27)19-12-6-11-18(15-19)21(25)28-16-20(24)22-14-7-10-17-8-4-3-5-9-17/h1,3-6,8-9,11-12,15,23H,7,10,13-14,16H2,(H,22,24)
InChIKeyOCVDSKDYKRJKOH-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.50
Rot. Bonds10

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 38851740) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID38851740
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C21H22N2O5S/c1-2-13-23-29(26,27)19-12-6-11-18(15-19)21(25)28-16-20(24)22-14-7-10-17-8-4-3-5-9-17/h1,3-6,8-9,11-12,15,23H,7,10,13-14,16H2,(H,22,24)
InChIKeyOCVDSKDYKRJKOH-UHFFFAOYSA-N
XLogP1.50
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
CID 2504142
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 9488090
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2116682
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2512656
(1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 99835613

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate (CID 38851740) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is OCVDSKDYKRJKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-2-13-23-29(26,27)19-12-6-11-18(15-19)21(25)28-16-20(24)22-14-7-10-17-8-4-3-5-9-17/h1,3-6,8-9,11-12,15,23H,7,10,13-14,16H2,(H,22,24).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 414.48 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 38851740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).