(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine

C11H13F2NO4S2 — CID 97354830

IUPAC(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C11H13F2NO4S2/c1-19(15,16)9-4-5-14(7-9)20(17,18)8-2-3-10(12)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyYGWYBRWQODTSCB-VIFPVBQESA-N
MW325.36 g/mol
LogP0.77
Rot. Bonds3

About (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine

(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine (PubChem CID 97354830) has the molecular formula C11H13F2NO4S2 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
PubChem CID97354830
Molecular FormulaC11H13F2NO4S2
Molecular Weight325.36 g/mol
Exact Mass325.03
IUPAC Name(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C11H13F2NO4S2/c1-19(15,16)9-4-5-14(7-9)20(17,18)8-2-3-10(12)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyYGWYBRWQODTSCB-VIFPVBQESA-N
XLogP0.77
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584724
1-(3,4-difluorophenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868603
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834597
1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594332
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 90587052
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-5-methyl-1H-imidazole
CID 110104922

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The IUPAC name of (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine (CID 97354830) is (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine.
What is the SMILES notation for (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The canonical SMILES for (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine is CS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The InChIKey is YGWYBRWQODTSCB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13F2NO4S2/c1-19(15,16)9-4-5-14(7-9)20(17,18)8-2-3-10(12)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine?
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine has a molecular weight of 325.36 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 97354830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).