[2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium

C21H29N2O3S+ — CID 9073381

IUPAC[2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-3-23(4-2)17-19-11-9-8-10-18(19)16-22-21(24)14-15-27(25,26)20-12-6-5-7-13-20/h5-13H,3-4,14-17H2,1-2H3,(H,22,24)/p+1
InChIKeyVOUKPVNURJWPJF-UHFFFAOYSA-O
MW389.54 g/mol
LogP1.59
Rot. Bonds10

About [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium

[2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium (PubChem CID 9073381) has the molecular formula C21H29N2O3S+ and a molecular weight of 389.54 g/mol. Its IUPAC name is [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium
PubChem CID9073381
Molecular FormulaC21H29N2O3S+
Molecular Weight389.54 g/mol
Exact Mass389.19
IUPAC Name[2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-3-23(4-2)17-19-11-9-8-10-18(19)16-22-21(24)14-15-27(25,26)20-12-6-5-7-13-20/h5-13H,3-4,14-17H2,1-2H3,(H,22,24)/p+1
InChIKeyVOUKPVNURJWPJF-UHFFFAOYSA-O
XLogP1.59
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969170
[2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 9073476
[2-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 9073364
N-(2-amino-2-oxoethyl)-3-(benzenesulfonyl)propanamide
CID 9295458
methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60628934
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 90483049
3-(benzenesulfonyl)-N-(3-hydroxypentyl)propanamide
CID 115703740
3-(benzenesulfonyl)-N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]propanamide
CID 121137869
3-(4-acetamidophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 110410097
3-(benzenesulfonyl)-N-(pyridin-3-ylmethyl)propanamide
CID 17310054
3-(benzenesulfonyl)-N-[(2R)-2-cyclopropyl-2-hydroxypropyl]propanamide
CID 94909077
3-(benzenesulfonyl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]propanamide
CID 121122775

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium?
The IUPAC name of [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium (CID 9073381) is [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium.
What is the SMILES notation for [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium?
The canonical SMILES for [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium is CC[NH+](CC)Cc1ccccc1CNC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium?
The InChIKey is VOUKPVNURJWPJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O3S/c1-3-23(4-2)17-19-11-9-8-10-18(19)16-22-21(24)14-15-27(25,26)20-12-6-5-7-13-20/h5-13H,3-4,14-17H2,1-2H3,(H,22,24)/p+1.
What are the key properties of [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium?
[2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium has a molecular weight of 389.54 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium is sourced from PubChem (CID 9073381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).