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

C18H22N2O3S — CID 120611008

IUPAC3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide
SMILESCc1c(CS(C)(=O)=O)cccc1NC(=O)CCc1ccccc1N
InChIInChI=1S/C18H22N2O3S/c1-13-15(12-24(2,22)23)7-5-9-17(13)20-18(21)11-10-14-6-3-4-8-16(14)19/h3-9H,10-12,19H2,1-2H3,(H,20,21)
InChIKeyOYPBADQXVUGMNO-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.69
Rot. Bonds6

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

3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide (PubChem CID 120611008) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide
PubChem CID120611008
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide
SMILESCc1c(CS(C)(=O)=O)cccc1NC(=O)CCc1ccccc1N
InChIInChI=1S/C18H22N2O3S/c1-13-15(12-24(2,22)23)7-5-9-17(13)20-18(21)11-10-14-6-3-4-8-16(14)19/h3-9H,10-12,19H2,1-2H3,(H,20,21)
InChIKeyOYPBADQXVUGMNO-UHFFFAOYSA-N
XLogP2.69
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.69
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-fluorophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide
CID 56791677
3-(2-aminophenyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]propanamide
CID 120611166
3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120611481
2-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272931
3-(2-aminophenyl)-N-(3-bromo-2-hydroxyphenyl)propanamide
CID 107273305
3-(2-aminophenyl)-N-(2-hydroxy-5-methylphenyl)propanamide
CID 107273233
2-(2-aminophenyl)-N-(2,3-dimethylphenyl)acetamide
CID 16794842
3-(2-aminophenyl)-N-(2-fluoro-4-methylphenyl)propanamide
CID 43309199
3-(2-aminophenyl)-N-(3-methyl-4-pyridinyl)propanamide
CID 63670710
3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609991
3-(2-aminophenyl)-N-(3,5-dimethylphenyl)propanamide
CID 28713886
2-amino-3-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119793659

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide?
The IUPAC name of 3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide (CID 120611008) is 3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide?
The canonical SMILES for 3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide is Cc1c(CS(C)(=O)=O)cccc1NC(=O)CCc1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide?
The InChIKey is OYPBADQXVUGMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-15(12-24(2,22)23)7-5-9-17(13)20-18(21)11-10-14-6-3-4-8-16(14)19/h3-9H,10-12,19H2,1-2H3,(H,20,21).
What are the key properties of 3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide?
3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide has a molecular weight of 346.45 g/mol, XLogP of 2.69, 6 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-methyl-3-(methylsulfonylmethyl)phenyl]propanamide is sourced from PubChem (CID 120611008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).