2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline

C12H14ClN3O2S — CID 55064722

IUPAC2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline
SMILESCn1ccnc1CNc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H14ClN3O2S/c1-16-6-5-14-12(16)8-15-11-7-9(19(2,17)18)3-4-10(11)13/h3-7,15H,8H2,1-2H3
InChIKeyOPEHJUATVPRIPX-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.09
Rot. Bonds4

About 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline

2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline (PubChem CID 55064722) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline
PubChem CID55064722
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline
SMILESCn1ccnc1CNc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H14ClN3O2S/c1-16-6-5-14-12(16)8-15-11-7-9(19(2,17)18)3-4-10(11)13/h3-7,15H,8H2,1-2H3
InChIKeyOPEHJUATVPRIPX-UHFFFAOYSA-N
XLogP2.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid
CID 82539404
2-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087854
2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline
CID 81311269
3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 63293527
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
N-[(1-methylimidazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 63001655
2-methyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 62351719
N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpyridin-2-amine
CID 114598870
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43682174
4-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 110440947

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline (CID 55064722) is 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline is Cn1ccnc1CNc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline?
The InChIKey is OPEHJUATVPRIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-16-6-5-14-12(16)8-15-11-7-9(19(2,17)18)3-4-10(11)13/h3-7,15H,8H2,1-2H3.
What are the key properties of 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline?
2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline has a molecular weight of 299.78 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline is sourced from PubChem (CID 55064722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).