N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline

C12H15N3O2S — CID 66118695

IUPACN-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline
SMILESCn1cncc1CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S/c1-15-9-13-7-11(15)8-14-10-3-5-12(6-4-10)18(2,16)17/h3-7,9,14H,8H2,1-2H3
InChIKeyMJWOTYYFXTUXRY-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.44
Rot. Bonds4

About N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline

N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline (PubChem CID 66118695) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline
PubChem CID66118695
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline
SMILESCn1cncc1CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S/c1-15-9-13-7-11(15)8-14-10-3-5-12(6-4-10)18(2,16)17/h3-7,9,14H,8H2,1-2H3
InChIKeyMJWOTYYFXTUXRY-UHFFFAOYSA-N
XLogP1.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[(3-methylimidazol-4-yl)methylamino]pyridin-2-one
CID 66116442
2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]ethanol
CID 66118765
2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide
CID 66116627
4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117869
5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 66119554
1-methyl-4-[(4-methylsulfonylanilino)methyl]pyrazol-5-amine
CID 79524226
3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66118692
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114
N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 66116387
2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide
CID 66117075
4-chloro-3-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66118526
N-[(3-methylimidazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)aniline
CID 66119111

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline (CID 66118695) is N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline is Cn1cncc1CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline?
The InChIKey is MJWOTYYFXTUXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-15-9-13-7-11(15)8-14-10-3-5-12(6-4-10)18(2,16)17/h3-7,9,14H,8H2,1-2H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline?
N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline has a molecular weight of 265.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 66118695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).