N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide

C16H21FN2O4S — CID 97420583

IUPACN-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)Cc1ccccc1F)C2
InChIInChI=1S/C16H21FN2O4S/c1-24(21,22)18-9-16-10-19(7-13(16)8-23-11-16)15(20)6-12-4-2-3-5-14(12)17/h2-5,13,18H,6-11H2,1H3/t13-,16+/m1/s1
InChIKeyNJJBGXFRURGFII-CJNGLKHVSA-N
MW356.42 g/mol
LogP0.39
Rot. Bonds5

About N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide

N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (PubChem CID 97420583) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
PubChem CID97420583
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC NameN-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)Cc1ccccc1F)C2
InChIInChI=1S/C16H21FN2O4S/c1-24(21,22)18-9-16-10-19(7-13(16)8-23-11-16)15(20)6-12-4-2-3-5-14(12)17/h2-5,13,18H,6-11H2,1H3/t13-,16+/m1/s1
InChIKeyNJJBGXFRURGFII-CJNGLKHVSA-N
XLogP0.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3aR,6aS)-5-(furan-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 124782763
N-[[(3aS,6aR)-5-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 97420574
N-[[(3aS,6aR)-5-(pyrimidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 97420566
N-[[(3aR,6aS)-5-(cyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 124782036
N-[[(3aR,6aS)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 124784233
N-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanecarboxamide
CID 97420641
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-fluorophenyl)ethanone
CID 114781549
N-[[(3aR,6aS)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 124783661
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 157018312
N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide
CID 97420728
N-[[(3aS,6aS)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide
CID 124781595
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 157018020

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (CID 97420583) is N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)Cc1ccccc1F)C2.
What is the InChIKey of N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The InChIKey is NJJBGXFRURGFII-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-24(21,22)18-9-16-10-19(7-13(16)8-23-11-16)15(20)6-12-4-2-3-5-14(12)17/h2-5,13,18H,6-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide has a molecular weight of 356.42 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97420583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).