3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride

C18H23ClN2O3S — CID 120611481

IUPAC3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
SMILESCS(=O)(=O)Cc1ccccc1CNC(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-24(22,23)13-16-8-3-2-7-15(16)12-20-18(21)11-10-14-6-4-5-9-17(14)19;/h2-9H,10-13,19H2,1H3,(H,20,21);1H
InChIKeyUFPMMEPQHQQVFG-UHFFFAOYSA-N
MW382.91 g/mol
LogP2.48
Rot. Bonds7

About 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride

3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride (PubChem CID 120611481) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
PubChem CID120611481
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
SMILESCS(=O)(=O)Cc1ccccc1CNC(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-24(22,23)13-16-8-3-2-7-15(16)12-20-18(21)11-10-14-6-4-5-9-17(14)19;/h2-9H,10-13,19H2,1H3,(H,20,21);1H
InChIKeyUFPMMEPQHQQVFG-UHFFFAOYSA-N
XLogP2.48
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609935
3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
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3-(2-aminophenyl)-N-[[2-(propoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609340
3-(2-aminophenyl)-N-(2,2-diethylbutyl)propanamide;hydrochloride
CID 120611896
3-(2-aminophenyl)-N-[[2-(propoxymethyl)phenyl]methyl]propanamide
CID 120609341
3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide
CID 120611008
3-(2-aminophenyl)-N-[3-(methanesulfonamido)propyl]propanamide
CID 107329565
N-(2-acetamidoethyl)-3-(2-aminophenyl)propanamide;hydrochloride
CID 120608123
(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 119808562
3-(2-aminophenyl)-N-[3-(dimethylamino)-3-oxopropyl]propanamide;hydrochloride
CID 120609267
3-(2-aminophenyl)-N-[2-(carbamoylamino)ethyl]propanamide
CID 83114772
3-(2-aminophenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 120612330

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride (CID 120611481) is 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride is CS(=O)(=O)Cc1ccccc1CNC(=O)CCc1ccccc1N.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride?
The InChIKey is UFPMMEPQHQQVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.ClH/c1-24(22,23)13-16-8-3-2-7-15(16)12-20-18(21)11-10-14-6-4-5-9-17(14)19;/h2-9H,10-13,19H2,1H3,(H,20,21);1H.
What are the key properties of 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride has a molecular weight of 382.91 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120611481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).