2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide

C16H21N3O3S — CID 84585604

IUPAC2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide
SMILESCc1nccn1Cc1cccc(NC(=O)C(C)CS(C)(=O)=O)c1
InChIInChI=1S/C16H21N3O3S/c1-12(11-23(3,21)22)16(20)18-15-6-4-5-14(9-15)10-19-8-7-17-13(19)2/h4-9,12H,10-11H2,1-3H3,(H,18,20)
InChIKeyOEDBBQIVJWVBGU-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.86
Rot. Bonds6

About 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide

2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide (PubChem CID 84585604) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide
PubChem CID84585604
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide
SMILESCc1nccn1Cc1cccc(NC(=O)C(C)CS(C)(=O)=O)c1
InChIInChI=1S/C16H21N3O3S/c1-12(11-23(3,21)22)16(20)18-15-6-4-5-14(9-15)10-19-8-7-17-13(19)2/h4-9,12H,10-11H2,1-3H3,(H,18,20)
InChIKeyOEDBBQIVJWVBGU-UHFFFAOYSA-N
XLogP1.86
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide;dihydrochloride
CID 119855817
2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetamide
CID 166241451
2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide
CID 56540396
2-(methylamino)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 120703872
(2S)-2-amino-4-methyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pentanamide
CID 119855852
4-(5-amino-3-methylpyrazol-1-yl)-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]benzamide
CID 46974322
N-(3-acetamidophenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43925818
N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-4-morpholin-4-ylbenzamide
CID 46974679
(3R)-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97218717
(2S)-2-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-5-phenylpentanamide
CID 97258739
3-(4-methoxyphenyl)-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 46974809
(3R)-3-hydroxy-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pyrrolidine-1-carboxamide
CID 111431403

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide?
The IUPAC name of 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide (CID 84585604) is 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide?
The canonical SMILES for 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide is Cc1nccn1Cc1cccc(NC(=O)C(C)CS(C)(=O)=O)c1.
What is the InChIKey of 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide?
The InChIKey is OEDBBQIVJWVBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12(11-23(3,21)22)16(20)18-15-6-4-5-14(9-15)10-19-8-7-17-13(19)2/h4-9,12H,10-11H2,1-3H3,(H,18,20).
What are the key properties of 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide?
2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide has a molecular weight of 335.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 84585604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).