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

C19H19ClFN5O2S — CID 90406480

IUPAC(3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2C[C@H](Nc3cccc(Cl)c3)[C@@H](c3ccc(F)cc3)C2)nn1
InChIInChI=1S/C19H19ClFN5O2S/c1-25-12-19(23-24-25)29(27,28)26-10-17(13-5-7-15(21)8-6-13)18(11-26)22-16-4-2-3-14(20)9-16/h2-9,12,17-18,22H,10-11H2,1H3/t17-,18+/m1/s1
InChIKeyBTVGGOKUBUNSNA-MSOLQXFVSA-N
MW435.91 g/mol
LogP2.88
Rot. Bonds5

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

(3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90406480) has the molecular formula C19H19ClFN5O2S and a molecular weight of 435.91 g/mol. Its IUPAC name is (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90406480
Molecular FormulaC19H19ClFN5O2S
Molecular Weight435.91 g/mol
Exact Mass435.09
IUPAC Name(3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2C[C@H](Nc3cccc(Cl)c3)[C@@H](c3ccc(F)cc3)C2)nn1
InChIInChI=1S/C19H19ClFN5O2S/c1-25-12-19(23-24-25)29(27,28)26-10-17(13-5-7-15(21)8-6-13)18(11-26)22-16-4-2-3-14(20)9-16/h2-9,12,17-18,22H,10-11H2,1H3/t17-,18+/m1/s1
InChIKeyBTVGGOKUBUNSNA-MSOLQXFVSA-N
XLogP2.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine with MolForge

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Related Compounds

N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-(3-chlorophenyl)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405229
US9656955, Example 840
CID 90405529
N-(3-chlorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405719
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-fluorobenzenesulfonamide
CID 71454247
US9656955, Example 328
CID 86297865
US9656955, Example 94
CID 90404588
US9656955, Example 839
CID 90404674
US9656955, Example 201
CID 90405230
US9656955, Example 842
CID 90405494
US9656955, Example 188
CID 90405722
US9656955, Example 417
CID 90406899

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90406480) is (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cc(S(=O)(=O)N2C[C@H](Nc3cccc(Cl)c3)[C@@H](c3ccc(F)cc3)C2)nn1.
What is the InChIKey of (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is BTVGGOKUBUNSNA-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H19ClFN5O2S/c1-25-12-19(23-24-25)29(27,28)26-10-17(13-5-7-15(21)8-6-13)18(11-26)22-16-4-2-3-14(20)9-16/h2-9,12,17-18,22H,10-11H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 435.91 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90406480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).