N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine

C22H28N4O2S — CID 42510853

IUPACN-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine
SMILESCCc1ccc(CN(C)Cc2cnc(S(=O)(=O)CC)n2Cc2ccccc2)nc1
InChIInChI=1S/C22H28N4O2S/c1-4-18-11-12-20(23-13-18)16-25(3)17-21-14-24-22(29(27,28)5-2)26(21)15-19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3
InChIKeyAZKKZYXNQDKMJG-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.31
Rot. Bonds9

About N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine

N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine (PubChem CID 42510853) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine
PubChem CID42510853
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine
SMILESCCc1ccc(CN(C)Cc2cnc(S(=O)(=O)CC)n2Cc2ccccc2)nc1
InChIInChI=1S/C22H28N4O2S/c1-4-18-11-12-20(23-13-18)16-25(3)17-21-14-24-22(29(27,28)5-2)26(21)15-19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3
InChIKeyAZKKZYXNQDKMJG-UHFFFAOYSA-N
XLogP3.31
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine?
The IUPAC name of N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine (CID 42510853) is N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine.
What is the SMILES notation for N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine?
The canonical SMILES for N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine is CCc1ccc(CN(C)Cc2cnc(S(=O)(=O)CC)n2Cc2ccccc2)nc1.
What is the InChIKey of N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine?
The InChIKey is AZKKZYXNQDKMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-4-18-11-12-20(23-13-18)16-25(3)17-21-14-24-22(29(27,28)5-2)26(21)15-19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3.
What are the key properties of N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine?
N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine has a molecular weight of 412.56 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-(5-ethyl-2-pyridinyl)-N-methylmethanamine is sourced from PubChem (CID 42510853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).