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

C18H23ClN2O3S — CID 120609991

IUPAC3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
SMILESCS(=O)(=O)Cc1cccc(CNC(=O)CCc2ccccc2N)c1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-24(22,23)13-15-6-4-5-14(11-15)12-20-18(21)10-9-16-7-2-3-8-17(16)19;/h2-8,11H,9-10,12-13,19H2,1H3,(H,20,21);1H
InChIKeyILJFGZXVCRDIDH-UHFFFAOYSA-N
MW382.91 g/mol
LogP2.48
Rot. Bonds7

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

3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride (PubChem CID 120609991) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
PubChem CID120609991
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
SMILESCS(=O)(=O)Cc1cccc(CNC(=O)CCc2ccccc2N)c1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-24(22,23)13-15-6-4-5-14(11-15)12-20-18(21)10-9-16-7-2-3-8-17(16)19;/h2-8,11H,9-10,12-13,19H2,1H3,(H,20,21);1H
InChIKeyILJFGZXVCRDIDH-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-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120611481
3-(2-aminophenyl)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 120612277
3-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]propanamide
CID 107272767
3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
CID 120612373
3-(2-aminophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 120607855
3-(2-aminophenyl)-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
CID 120610760
3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609935
3-(2-aminophenyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 120609078
3-(2-aminophenyl)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314321
3-(2-aminophenyl)-N-(2,2-diethylbutyl)propanamide;hydrochloride
CID 120611896
3-(2-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384868
3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide
CID 120611008

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride (CID 120609991) is 3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride is CS(=O)(=O)Cc1cccc(CNC(=O)CCc2ccccc2N)c1.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride?
The InChIKey is ILJFGZXVCRDIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.ClH/c1-24(22,23)13-15-6-4-5-14(11-15)12-20-18(21)10-9-16-7-2-3-8-17(16)19;/h2-8,11H,9-10,12-13,19H2,1H3,(H,20,21);1H.
What are the key properties of 3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[[3-(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-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120609991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).