(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C20H19Cl2FN4O2S — CID 90406408

IUPAC(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(Cl)c3)[C@@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C20H19Cl2FN4O2S/c1-26-11-20(24-12-26)30(28,29)27-9-15(14-4-2-3-5-16(14)21)19(10-27)25-13-6-7-18(23)17(22)8-13/h2-8,11-12,15,19,25H,9-10H2,1H3/t15-,19+/m1/s1
InChIKeyXNOCOQLIQQNNIJ-BEFAXECRSA-N
MW469.37 g/mol
LogP4.13
Rot. Bonds5

About (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90406408) has the molecular formula C20H19Cl2FN4O2S and a molecular weight of 469.37 g/mol. Its IUPAC name is (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90406408
Molecular FormulaC20H19Cl2FN4O2S
Molecular Weight469.37 g/mol
Exact Mass468.06
IUPAC Name(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(Cl)c3)[C@@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C20H19Cl2FN4O2S/c1-26-11-20(24-12-26)30(28,29)27-9-15(14-4-2-3-5-16(14)21)19(10-27)25-13-6-7-18(23)17(22)8-13/h2-8,11-12,15,19,25H,9-10H2,1H3/t15-,19+/m1/s1
InChIKeyXNOCOQLIQQNNIJ-BEFAXECRSA-N
XLogP4.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90406408) is (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(Cl)c3)[C@@H](c3ccccc3Cl)C2)c1.
What is the InChIKey of (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is XNOCOQLIQQNNIJ-BEFAXECRSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O2S/c1-26-11-20(24-12-26)30(28,29)27-9-15(14-4-2-3-5-16(14)21)19(10-27)25-13-6-7-18(23)17(22)8-13/h2-8,11-12,15,19,25H,9-10H2,1H3/t15-,19+/m1/s1.
What are the key properties of (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 469.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90406408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).