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

C21H22ClFN4O2S — CID 90406562

IUPAC(3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCc1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C21H22ClFN4O2S/c1-14-9-17(7-8-19(14)22)25-20-11-27(30(28,29)21-12-26(2)13-24-21)10-18(20)15-3-5-16(23)6-4-15/h3-9,12-13,18,20,25H,10-11H2,1-2H3/t18-,20+/m1/s1
InChIKeyLEHRZJIZGJOOEB-QUCCMNQESA-N
MW448.95 g/mol
LogP3.79
Rot. Bonds5

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

(3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90406562) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is (3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90406562
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name(3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCc1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C21H22ClFN4O2S/c1-14-9-17(7-8-19(14)22)25-20-11-27(30(28,29)21-12-26(2)13-24-21)10-18(20)15-3-5-16(23)6-4-15/h3-9,12-13,18,20,25H,10-11H2,1-2H3/t18-,20+/m1/s1
InChIKeyLEHRZJIZGJOOEB-QUCCMNQESA-N
XLogP3.79
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90406562) is (3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cc1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of (3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is LEHRZJIZGJOOEB-QUCCMNQESA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-14-9-17(7-8-19(14)22)25-20-11-27(30(28,29)21-12-26(2)13-24-21)10-18(20)15-3-5-16(23)6-4-15/h3-9,12-13,18,20,25H,10-11H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of (3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 448.95 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(4-chloro-3-methylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90406562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).