3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide

C21H26N2O4S — CID 167785133

IUPAC3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide
SMILESCCCC(C)NC(=O)CS(=O)(=O)Cc1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C21H26N2O4S/c1-3-8-16(2)22-20(24)15-28(26,27)14-17-9-7-10-18(13-17)21(25)23-19-11-5-4-6-12-19/h4-7,9-13,16H,3,8,14-15H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyBWZALVCFVRWMSB-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.16
Rot. Bonds9

About 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide

3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide (PubChem CID 167785133) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide
PubChem CID167785133
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide
SMILESCCCC(C)NC(=O)CS(=O)(=O)Cc1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C21H26N2O4S/c1-3-8-16(2)22-20(24)15-28(26,27)14-17-9-7-10-18(13-17)21(25)23-19-11-5-4-6-12-19/h4-7,9-13,16H,3,8,14-15H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyBWZALVCFVRWMSB-UHFFFAOYSA-N
XLogP3.16
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid
CID 94804400
3-(chloromethyl)-N-pentan-2-ylbenzamide
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CID 82177626
3-(benzenesulfonylmethyl)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 55776645
N-phenyl-3-(sulfanylmethyl)benzamide
CID 18007783
3-(benzylsulfonylamino)-N-phenylbenzamide
CID 166181432
3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731250
3-bromo-N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 2946068
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
N-[4-oxo-4-(pentan-2-ylamino)butan-2-yl]benzamide
CID 24639425
3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 9188162
O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate
CID 23738707

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide?
The IUPAC name of 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide (CID 167785133) is 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide?
The canonical SMILES for 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide is CCCC(C)NC(=O)CS(=O)(=O)Cc1cccc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide?
The InChIKey is BWZALVCFVRWMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-8-16(2)22-20(24)15-28(26,27)14-17-9-7-10-18(13-17)21(25)23-19-11-5-4-6-12-19/h4-7,9-13,16H,3,8,14-15H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide?
3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide has a molecular weight of 402.52 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 167785133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).