3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide

C11H14ClFN2O3S — CID 43598448

IUPAC3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide
SMILESCN([C@@H]1CNC[C@H]1O)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H14ClFN2O3S/c1-15(8-5-14-6-9(8)16)19(17,18)10-4-2-3-7(12)11(10)13/h2-4,8-9,14,16H,5-6H2,1H3/t8-,9-/m1/s1
InChIKeyAWRHQCVUGHQKIP-RKDXNWHRSA-N
MW308.76 g/mol
LogP0.43
Rot. Bonds3

About 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide

3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide (PubChem CID 43598448) has the molecular formula C11H14ClFN2O3S and a molecular weight of 308.76 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide
PubChem CID43598448
Molecular FormulaC11H14ClFN2O3S
Molecular Weight308.76 g/mol
Exact Mass308.04
IUPAC Name3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide
SMILESCN([C@@H]1CNC[C@H]1O)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H14ClFN2O3S/c1-15(8-5-14-6-9(8)16)19(17,18)10-4-2-3-7(12)11(10)13/h2-4,8-9,14,16H,5-6H2,1H3/t8-,9-/m1/s1
InChIKeyAWRHQCVUGHQKIP-RKDXNWHRSA-N
XLogP0.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide (CID 43598448) is 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide is CN([C@@H]1CNC[C@H]1O)S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide?
The InChIKey is AWRHQCVUGHQKIP-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H14ClFN2O3S/c1-15(8-5-14-6-9(8)16)19(17,18)10-4-2-3-7(12)11(10)13/h2-4,8-9,14,16H,5-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide?
3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide has a molecular weight of 308.76 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 43598448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).