4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine

C22H25FN4O2S — CID 90405449

IUPAC4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine
SMILESCc1ccccc1CNC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O2S/c1-16-5-3-4-6-18(16)11-24-21-13-27(30(28,29)22-14-26(2)15-25-22)12-20(21)17-7-9-19(23)10-8-17/h3-10,14-15,20-21,24H,11-13H2,1-2H3
InChIKeyGKVIQPMYJFTCQM-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.81
Rot. Bonds6

About 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine

4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 90405449) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine
PubChem CID90405449
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine
SMILESCc1ccccc1CNC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O2S/c1-16-5-3-4-6-18(16)11-24-21-13-27(30(28,29)22-14-26(2)15-25-22)12-20(21)17-7-9-19(23)10-8-17/h3-10,14-15,20-21,24H,11-13H2,1-2H3
InChIKeyGKVIQPMYJFTCQM-UHFFFAOYSA-N
XLogP2.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine (CID 90405449) is 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine is Cc1ccccc1CNC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is GKVIQPMYJFTCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-16-5-3-4-6-18(16)11-24-21-13-27(30(28,29)22-14-26(2)15-25-22)12-20(21)17-7-9-19(23)10-8-17/h3-10,14-15,20-21,24H,11-13H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine?
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 428.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).