2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium

C14H22ClN2O3S+ — CID 4139237

IUPAC2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)CCS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2O3S/c1-17(2)8-7-16-14(18)6-9-21(19,20)11-12-4-3-5-13(15)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,16,18)/p+1
InChIKeyRGOTUDKPXKKOME-UHFFFAOYSA-O
MW333.86 g/mol
LogP-0.09
Rot. Bonds8

About 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium

2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium (PubChem CID 4139237) has the molecular formula C14H22ClN2O3S+ and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium
PubChem CID4139237
Molecular FormulaC14H22ClN2O3S+
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)CCS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C14H21ClN2O3S/c1-17(2)8-7-16-14(18)6-9-21(19,20)11-12-4-3-5-13(15)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,16,18)/p+1
InChIKeyRGOTUDKPXKKOME-UHFFFAOYSA-O
XLogP-0.09
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chlorophenyl)methylsulfonyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 4139238
N-[2-(4-chlorophenyl)ethyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide
CID 4139316
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
2-[(3-chlorophenyl)methylsulfonyl]-N-methylacetamide
CID 47162178
2-(3-chlorophenyl)-N-(3-sulfamoylpropyl)acetamide
CID 62505682
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
3-(benzenesulfonyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 32816816
N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 40712158
2-[(3-chlorobenzoyl)amino]ethyl-dimethylazanium chloride
CID 18531817
3-[(3-chlorophenyl)methylsulfonyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 92614646
N-[2-(3-chlorophenyl)ethyl]-3-piperidin-1-ylsulfonylpropanamide
CID 110342653
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium (CID 4139237) is 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)CCS(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium?
The InChIKey is RGOTUDKPXKKOME-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21ClN2O3S/c1-17(2)8-7-16-14(18)6-9-21(19,20)11-12-4-3-5-13(15)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,16,18)/p+1.
What are the key properties of 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium?
2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium has a molecular weight of 333.86 g/mol, XLogP of -0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methylsulfonyl]propanoylamino]ethyl-dimethylazanium is sourced from PubChem (CID 4139237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).