(3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

C15H21FN2O3S — CID 97460283

IUPAC(3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(C)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H21FN2O3S/c1-17(2)14-10-18(13-7-4-8-21-15(13)14)22(19,20)12-6-3-5-11(16)9-12/h3,5-6,9,13-15H,4,7-8,10H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyJRYJMBDFIYBSLE-KFWWJZLASA-N
MW328.41 g/mol
LogP1.31
Rot. Bonds3

About (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

(3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (PubChem CID 97460283) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
PubChem CID97460283
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name(3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(C)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H21FN2O3S/c1-17(2)14-10-18(13-7-4-8-21-15(13)14)22(19,20)12-6-3-5-11(16)9-12/h3,5-6,9,13-15H,4,7-8,10H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyJRYJMBDFIYBSLE-KFWWJZLASA-N
XLogP1.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine with MolForge

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Related Compounds

(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155826901
[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
CID 99758958
(3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 124825745
[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 51307377
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
N-cyclohexyl-3-fluoro-N-methylbenzenesulfonamide
CID 78786922
2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 126778989
3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide
CID 102635668
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
1-(3-fluorophenyl)sulfonyl-2-methylpiperidin-4-amine
CID 113284452
(2R,4S)-1-(3-fluorophenyl)sulfonyl-2-methylpiperidin-4-amine
CID 124573846
1-(3-fluorophenyl)sulfonyl-2,5-dihydropyrrole
CID 3830927

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The IUPAC name of (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (CID 97460283) is (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.
What is the SMILES notation for (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The canonical SMILES for (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is CN(C)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The InChIKey is JRYJMBDFIYBSLE-KFWWJZLASA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-17(2)14-10-18(13-7-4-8-21-15(13)14)22(19,20)12-6-3-5-11(16)9-12/h3,5-6,9,13-15H,4,7-8,10H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
(3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine has a molecular weight of 328.41 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is sourced from PubChem (CID 97460283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).