N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline

C14H19N3O2S — CID 110538941

IUPACN,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline
SMILESCCN(CC)c1ccc(-c2nccn2S(C)(=O)=O)cc1
InChIInChI=1S/C14H19N3O2S/c1-4-16(5-2)13-8-6-12(7-9-13)14-15-10-11-17(14)20(3,18)19/h6-11H,4-5H2,1-3H3
InChIKeyBDNYQGLLEDUMTJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.20
Rot. Bonds5

About N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline

N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline (PubChem CID 110538941) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline
PubChem CID110538941
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline
SMILESCCN(CC)c1ccc(-c2nccn2S(C)(=O)=O)cc1
InChIInChI=1S/C14H19N3O2S/c1-4-16(5-2)13-8-6-12(7-9-13)14-15-10-11-17(14)20(3,18)19/h6-11H,4-5H2,1-3H3
InChIKeyBDNYQGLLEDUMTJ-UHFFFAOYSA-N
XLogP2.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline?
The IUPAC name of N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline (CID 110538941) is N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline is CCN(CC)c1ccc(-c2nccn2S(C)(=O)=O)cc1.
What is the InChIKey of N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline?
The InChIKey is BDNYQGLLEDUMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-16(5-2)13-8-6-12(7-9-13)14-15-10-11-17(14)20(3,18)19/h6-11H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline?
N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline has a molecular weight of 293.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(1-methylsulfonylimidazol-2-yl)aniline is sourced from PubChem (CID 110538941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).