1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide

C12H17FN2O3S — CID 93212684

IUPAC1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide
SMILESCO[C@H]1CNC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H17FN2O3S/c1-18-12-7-14-6-11(12)15-19(16,17)8-9-2-4-10(13)5-3-9/h2-5,11-12,14-15H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyCKXAAPFBCLLCSR-RYUDHWBXSA-N
MW288.34 g/mol
LogP0.23
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide

1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide (PubChem CID 93212684) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide
PubChem CID93212684
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide
SMILESCO[C@H]1CNC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H17FN2O3S/c1-18-12-7-14-6-11(12)15-19(16,17)8-9-2-4-10(13)5-3-9/h2-5,11-12,14-15H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyCKXAAPFBCLLCSR-RYUDHWBXSA-N
XLogP0.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methyl]-2-methoxy-N-methylethanamine
CID 53576288
(3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine
CID 72912547
3-fluoro-N-[rac-(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 122559732
N-[rac-(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide
CID 122565387
N-[rac-(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 122566398
N-[rac-(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-fluorobenzenesulfonamide
CID 122571621
N-[rac-(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 131896092
2-[(3-Fluorophenyl)methylsulfonyl-(oxiran-2-ylmethyl)amino]ethanethioamide
CID 15118424
1-(4-fluorophenyl)-N-[(3S,4R)-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 68448490
Pyrrolidin-3-yl 2-(4-fluorophenyl)ethanesulfonate
CID 90700614
N-[(4S)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 43597137
2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide
CID 43597166

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide (CID 93212684) is 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide is CO[C@H]1CNC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide?
The InChIKey is CKXAAPFBCLLCSR-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-18-12-7-14-6-11(12)15-19(16,17)8-9-2-4-10(13)5-3-9/h2-5,11-12,14-15H,6-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide?
1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 93212684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).