[2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate

C22H26N2O5S — CID 55369094

IUPAC[2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCCCC(NC(=O)COC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccccc1
InChIInChI=1S/C22H26N2O5S/c1-2-7-20(16-8-4-3-5-9-16)23-21(25)15-29-22(26)17-10-6-11-19(14-17)30(27,28)24-18-12-13-18/h3-6,8-11,14,18,20,24H,2,7,12-13,15H2,1H3,(H,23,25)
InChIKeyCTKMCTODFRTUPK-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.94
Rot. Bonds10

About [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate

[2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate (PubChem CID 55369094) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate
PubChem CID55369094
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCCCC(NC(=O)COC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccccc1
InChIInChI=1S/C22H26N2O5S/c1-2-7-20(16-8-4-3-5-9-16)23-21(25)15-29-22(26)17-10-6-11-19(14-17)30(27,28)24-18-12-13-18/h3-6,8-11,14,18,20,24H,2,7,12-13,15H2,1H3,(H,23,25)
InChIKeyCTKMCTODFRTUPK-UHFFFAOYSA-N
XLogP2.94
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
3-(cyclopropylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46570374
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-(ethylsulfamoyl)benzoate
CID 42900495
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247757
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247756
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809010

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate (CID 55369094) is [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate is CCCC(NC(=O)COC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is CTKMCTODFRTUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-2-7-20(16-8-4-3-5-9-16)23-21(25)15-29-22(26)17-10-6-11-19(14-17)30(27,28)24-18-12-13-18/h3-6,8-11,14,18,20,24H,2,7,12-13,15H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate?
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 430.53 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 55369094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).