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

C21H22ClFN4O2S — CID 90404375

IUPAC(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H22ClFN4O2S/c1-26-13-21(25-14-26)30(28,29)27-11-19(16-4-8-18(23)9-5-16)20(12-27)24-10-15-2-6-17(22)7-3-15/h2-9,13-14,19-20,24H,10-12H2,1H3/t19-,20+/m0/s1
InChIKeyMUAHMHFQVSIFPJ-VQTJNVASSA-N
MW448.95 g/mol
LogP3.16
Rot. Bonds6

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

(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90404375) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90404375
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H22ClFN4O2S/c1-26-13-21(25-14-26)30(28,29)27-11-19(16-4-8-18(23)9-5-16)20(12-27)24-10-15-2-6-17(22)7-3-15/h2-9,13-14,19-20,24H,10-12H2,1H3/t19-,20+/m0/s1
InChIKeyMUAHMHFQVSIFPJ-VQTJNVASSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90404375) is (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is MUAHMHFQVSIFPJ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-26-13-21(25-14-26)30(28,29)27-11-19(16-4-8-18(23)9-5-16)20(12-27)24-10-15-2-6-17(22)7-3-15/h2-9,13-14,19-20,24H,10-12H2,1H3/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 448.95 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90404375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).