N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C22H34N4O2S — CID 140653721

IUPACN-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCCCCC(CC)CNC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccccc1
InChIInChI=1S/C22H34N4O2S/c1-4-6-10-18(5-2)13-23-21-15-26(14-20(21)19-11-8-7-9-12-19)29(27,28)22-16-25(3)17-24-22/h7-9,11-12,16-18,20-21,23H,4-6,10,13-15H2,1-3H3
InChIKeyQEVGRDDJAKPASW-UHFFFAOYSA-N
MW418.61 g/mol
LogP3.38
Rot. Bonds10

About N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 140653721) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID140653721
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC NameN-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCCCCC(CC)CNC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccccc1
InChIInChI=1S/C22H34N4O2S/c1-4-6-10-18(5-2)13-23-21-15-26(14-20(21)19-11-8-7-9-12-19)29(27,28)22-16-25(3)17-24-22/h7-9,11-12,16-18,20-21,23H,4-6,10,13-15H2,1-3H3
InChIKeyQEVGRDDJAKPASW-UHFFFAOYSA-N
XLogP3.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 140653721) is N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is CCCCC(CC)CNC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccccc1.
What is the InChIKey of N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is QEVGRDDJAKPASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-4-6-10-18(5-2)13-23-21-15-26(14-20(21)19-11-8-7-9-12-19)29(27,28)22-16-25(3)17-24-22/h7-9,11-12,16-18,20-21,23H,4-6,10,13-15H2,1-3H3.
What are the key properties of N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 418.61 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 140653721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).