3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide

C17H20N2O3S — CID 67401938

IUPAC3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
SMILESCc1c(N)cccc1C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20N2O3S/c1-11-15(5-4-6-16(11)18)17(20)19-12(2)13-7-9-14(10-8-13)23(3,21)22/h4-10,12H,18H2,1-3H3,(H,19,20)
InChIKeyKJYGEWRKADWHKP-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.47
Rot. Bonds4

About 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide

3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 67401938) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
PubChem CID67401938
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
SMILESCc1c(N)cccc1C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20N2O3S/c1-11-15(5-4-6-16(11)18)17(20)19-12(2)13-7-9-14(10-8-13)23(3,21)22/h4-10,12H,18H2,1-3H3,(H,19,20)
InChIKeyKJYGEWRKADWHKP-UHFFFAOYSA-N
XLogP2.47
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.47
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

2-amino-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 67401935
3-amino-2-methyl-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64629768
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171
6-N-[1-(4-methylsulfonylphenyl)ethyl]-2-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 25024948
3-amino-N-[1-(2-fluorophenyl)ethyl]-2-methylbenzamide
CID 61118167
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3-dimethylbenzamide
CID 8751575
3-amino-2-methyl-N-(4-methylpentan-2-yl)benzamide
CID 43371726
(2R)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide;hydrochloride
CID 119274664
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
5-chloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]thiophene-2-carboxamide
CID 26957732
N-[1-(4-methylsulfonylphenyl)ethyl]-2-(2H-tetrazol-5-yl)benzamide
CID 74250699
N-[2-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55534918

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide (CID 67401938) is 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide is Cc1c(N)cccc1C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is KJYGEWRKADWHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-15(5-4-6-16(11)18)17(20)19-12(2)13-7-9-14(10-8-13)23(3,21)22/h4-10,12H,18H2,1-3H3,(H,19,20).
What are the key properties of 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide?
3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 332.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 67401938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).