4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole

C16H21N3O2S — CID 100858977

IUPAC4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESC[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C16H21N3O2S/c1-12-9-15(14-7-5-4-6-8-14)13(2)19(12)22(20,21)16-10-18(3)11-17-16/h4-8,10-13,15H,9H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyKIHYNHNVFCCETD-NFAWXSAZSA-N
MW319.43 g/mol
LogP2.38
Rot. Bonds3

About 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole

4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole (PubChem CID 100858977) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole.

Molecular Properties

Compound Name4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole
PubChem CID100858977
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESC[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C16H21N3O2S/c1-12-9-15(14-7-5-4-6-8-14)13(2)19(12)22(20,21)16-10-18(3)11-17-16/h4-8,10-13,15H,9H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyKIHYNHNVFCCETD-NFAWXSAZSA-N
XLogP2.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The IUPAC name of 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole (CID 100858977) is 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole.
What is the SMILES notation for 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The canonical SMILES for 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole is C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The InChIKey is KIHYNHNVFCCETD-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-9-15(14-7-5-4-6-8-14)13(2)19(12)22(20,21)16-10-18(3)11-17-16/h4-8,10-13,15H,9H2,1-3H3/t12-,13-,15+/m1/s1.
What are the key properties of 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole?
4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole has a molecular weight of 319.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole is sourced from PubChem (CID 100858977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).