[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate

C21H26N2O5S — CID 9416369

IUPAC[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCCN(CC)C(=O)[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-5-23(6-2)20(24)19(16-11-8-7-9-12-16)28-21(25)17-13-10-14-18(15-17)29(26,27)22(3)4/h7-15,19H,5-6H2,1-4H3/t19-/m0/s1
InChIKeyFCQWLUYKJHGYKF-IBGZPJMESA-N
MW418.52 g/mol
LogP2.70
Rot. Bonds8

About [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate

[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 9416369) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID9416369
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCCN(CC)C(=O)[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-5-23(6-2)20(24)19(16-11-8-7-9-12-16)28-21(25)17-13-10-14-18(15-17)29(26,27)22(3)4/h7-15,19H,5-6H2,1-4H3/t19-/m0/s1
InChIKeyFCQWLUYKJHGYKF-IBGZPJMESA-N
XLogP2.70
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2653795
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8722084
[2-(diethylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960641
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
3-(dimethylsulfamoyl)-N-[(1R)-1-phenylpropyl]benzamide
CID 100625308
[2-(benzhydrylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 23965276
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2355172
3-(dimethylsulfamoyl)-N-[(4-ethoxyphenyl)-phenylmethyl]benzamide
CID 46433526
(2-methoxy-2-oxo-1-phenylethyl) 3-(ethylsulfamoyl)benzoate
CID 43023400
[(2R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8936150
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316693

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate (CID 9416369) is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate is CCN(CC)C(=O)[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is FCQWLUYKJHGYKF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-23(6-2)20(24)19(16-11-8-7-9-12-16)28-21(25)17-13-10-14-18(15-17)29(26,27)22(3)4/h7-15,19H,5-6H2,1-4H3/t19-/m0/s1.
What are the key properties of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate?
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 9416369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).