N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline

C13H17N3O2S — CID 62356891

IUPACN-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline
SMILESCCn1ccnc1CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17N3O2S/c1-3-16-9-8-14-13(16)10-15-11-4-6-12(7-5-11)19(2,17)18/h4-9,15H,3,10H2,1-2H3
InChIKeyCKJUUZCQUQLTKK-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.92
Rot. Bonds5

About N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline

N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline (PubChem CID 62356891) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline
PubChem CID62356891
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline
SMILESCCn1ccnc1CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17N3O2S/c1-3-16-9-8-14-13(16)10-15-11-4-6-12(7-5-11)19(2,17)18/h4-9,15H,3,10H2,1-2H3
InChIKeyCKJUUZCQUQLTKK-UHFFFAOYSA-N
XLogP1.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-[(1-ethylimidazol-2-yl)methylamino]benzenesulfonamide
CID 62349942
4-[(1-propylimidazol-2-yl)methylamino]benzenesulfonamide
CID 62957865
1-[4-[(1-ethylimidazol-2-yl)methylamino]phenyl]-3-methylurea
CID 62349759
tert-butyl N-[4-[(1-ethylimidazol-2-yl)methylamino]phenyl]carbamate
CID 103756740
[2-(1-ethylimidazol-2-yl)-1-(4-methylsulfonylphenyl)ethyl]hydrazine
CID 105321777
N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 62352245
N-[(1-ethylimidazol-2-yl)methyl]-4-(2-methoxyethoxy)aniline
CID 62350814
3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
CID 62357562
N-[(3-ethyl-2-pyridinyl)methyl]-4-methylsulfonylaniline
CID 82739933
3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline
CID 115693757
N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3-oxazol-5-yl)aniline
CID 62351715
N-[(1-ethylimidazol-2-yl)methyl]-2-methylpyridin-3-amine
CID 79041847

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline (CID 62356891) is N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline is CCn1ccnc1CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline?
The InChIKey is CKJUUZCQUQLTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-16-9-8-14-13(16)10-15-11-4-6-12(7-5-11)19(2,17)18/h4-9,15H,3,10H2,1-2H3.
What are the key properties of N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline?
N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline has a molecular weight of 279.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 62356891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).