[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone

C16H17BrClF2NO3S — CID 90105431

IUPAC[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccc(Br)cc2Cl)C1)N1CCC(F)(F)C1
InChIInChI=1S/C16H17BrClF2NO3S/c17-11-2-4-14(13(18)8-11)25(23,24)12-3-1-10(7-12)15(22)21-6-5-16(19,20)9-21/h2,4,8,10,12H,1,3,5-7,9H2/t10-,12-/m1/s1
InChIKeyOZJNHMLLPDIRGN-ZYHUDNBSSA-N
MW456.74 g/mol
LogP3.91
Rot. Bonds3

About [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone

[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 90105431) has the molecular formula C16H17BrClF2NO3S and a molecular weight of 456.74 g/mol. Its IUPAC name is [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID90105431
Molecular FormulaC16H17BrClF2NO3S
Molecular Weight456.74 g/mol
Exact Mass454.98
IUPAC Name[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccc(Br)cc2Cl)C1)N1CCC(F)(F)C1
InChIInChI=1S/C16H17BrClF2NO3S/c17-11-2-4-14(13(18)8-11)25(23,24)12-3-1-10(7-12)15(22)21-6-5-16(19,20)9-21/h2,4,8,10,12H,1,3,5-7,9H2/t10-,12-/m1/s1
InChIKeyOZJNHMLLPDIRGN-ZYHUDNBSSA-N
XLogP3.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.74
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 90105431) is [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone is O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccc(Br)cc2Cl)C1)N1CCC(F)(F)C1.
What is the InChIKey of [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is OZJNHMLLPDIRGN-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H17BrClF2NO3S/c17-11-2-4-14(13(18)8-11)25(23,24)12-3-1-10(7-12)15(22)21-6-5-16(19,20)9-21/h2,4,8,10,12H,1,3,5-7,9H2/t10-,12-/m1/s1.
What are the key properties of [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 456.74 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 90105431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).