3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline

C21H22ClFN4O2S — CID 90404950

IUPAC3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](CNc3cccc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H22ClFN4O2S/c1-26-13-21(25-14-26)30(28,29)27-11-16(10-24-19-4-2-3-17(22)9-19)20(12-27)15-5-7-18(23)8-6-15/h2-9,13-14,16,20,24H,10-12H2,1H3/t16-,20+/m1/s1
InChIKeyAXYHGEAZNDEHRN-UZLBHIALSA-N
MW448.95 g/mol
LogP3.73
Rot. Bonds6

About 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline

3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline (PubChem CID 90404950) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline
PubChem CID90404950
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](CNc3cccc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H22ClFN4O2S/c1-26-13-21(25-14-26)30(28,29)27-11-16(10-24-19-4-2-3-17(22)9-19)20(12-27)15-5-7-18(23)8-6-15/h2-9,13-14,16,20,24H,10-12H2,1H3/t16-,20+/m1/s1
InChIKeyAXYHGEAZNDEHRN-UZLBHIALSA-N
XLogP3.73
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline (CID 90404950) is 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline is Cn1cnc(S(=O)(=O)N2C[C@@H](CNc3cccc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline?
The InChIKey is AXYHGEAZNDEHRN-UZLBHIALSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-26-13-21(25-14-26)30(28,29)27-11-16(10-24-19-4-2-3-17(22)9-19)20(12-27)15-5-7-18(23)8-6-15/h2-9,13-14,16,20,24H,10-12H2,1H3/t16-,20+/m1/s1.
What are the key properties of 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline?
3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline has a molecular weight of 448.95 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline is sourced from PubChem (CID 90404950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).