4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole

C21H23N3O2S — CID 90405330

IUPAC4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Cc3ccccc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H23N3O2S/c1-23-15-21(22-16-23)27(25,26)24-13-19(12-17-8-4-2-5-9-17)20(14-24)18-10-6-3-7-11-18/h2-11,15-16,19-20H,12-14H2,1H3/t19-,20+/m0/s1
InChIKeyWMWNSKBSYIEDPL-VQTJNVASSA-N
MW381.50 g/mol
LogP3.07
Rot. Bonds5

About 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole

4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole (PubChem CID 90405330) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole.

Molecular Properties

Compound Name4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole
PubChem CID90405330
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Cc3ccccc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H23N3O2S/c1-23-15-21(22-16-23)27(25,26)24-13-19(12-17-8-4-2-5-9-17)20(14-24)18-10-6-3-7-11-18/h2-11,15-16,19-20H,12-14H2,1H3/t19-,20+/m0/s1
InChIKeyWMWNSKBSYIEDPL-VQTJNVASSA-N
XLogP3.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The IUPAC name of 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole (CID 90405330) is 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole.
What is the SMILES notation for 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The canonical SMILES for 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole is Cn1cnc(S(=O)(=O)N2C[C@H](Cc3ccccc3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The InChIKey is WMWNSKBSYIEDPL-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-23-15-21(22-16-23)27(25,26)24-13-19(12-17-8-4-2-5-9-17)20(14-24)18-10-6-3-7-11-18/h2-11,15-16,19-20H,12-14H2,1H3/t19-,20+/m0/s1.
What are the key properties of 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole?
4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole has a molecular weight of 381.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole is sourced from PubChem (CID 90405330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).