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

C20H20ClFN4O2S — CID 90404588

IUPAC(3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H20ClFN4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-18(14-5-7-16(22)8-6-14)19(11-26)24-17-4-2-3-15(21)9-17/h2-9,12-13,18-19,24H,10-11H2,1H3/t18-,19+/m0/s1
InChIKeyKAWLEQDIBOZKFD-RBUKOAKNSA-N
MW434.92 g/mol
LogP3.48
Rot. Bonds5

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

(3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90404588) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is (3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90404588
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Name(3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H20ClFN4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-18(14-5-7-16(22)8-6-14)19(11-26)24-17-4-2-3-15(21)9-17/h2-9,12-13,18-19,24H,10-11H2,1H3/t18-,19+/m0/s1
InChIKeyKAWLEQDIBOZKFD-RBUKOAKNSA-N
XLogP3.48
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90404588) is (3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is KAWLEQDIBOZKFD-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-18(14-5-7-16(22)8-6-14)19(11-26)24-17-4-2-3-15(21)9-17/h2-9,12-13,18-19,24H,10-11H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 434.92 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90404588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).