(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

C16H23FN2O3S — CID 97460284

IUPAC(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](N(C)C)[C@H]3OCCC[C@H]32)cc1F
InChIInChI=1S/C16H23FN2O3S/c1-11-6-7-12(9-13(11)17)23(20,21)19-10-15(18(2)3)16-14(19)5-4-8-22-16/h6-7,9,14-16H,4-5,8,10H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyBFRCZEMNJBLECS-OAGGEKHMSA-N
MW342.44 g/mol
LogP1.62
Rot. Bonds3

About (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (PubChem CID 97460284) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
PubChem CID97460284
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](N(C)C)[C@H]3OCCC[C@H]32)cc1F
InChIInChI=1S/C16H23FN2O3S/c1-11-6-7-12(9-13(11)17)23(20,21)19-10-15(18(2)3)16-14(19)5-4-8-22-16/h6-7,9,14-16H,4-5,8,10H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyBFRCZEMNJBLECS-OAGGEKHMSA-N
XLogP1.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)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

8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118744794
(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97420746
(4R,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97420752
(4S,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421624
(4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421630
1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
CID 97459920
1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
CID 97459923
(3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460535
(3aS,5S,7aS)-5-(methoxymethyl)-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460545
4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510555
(4aR,7aS)-6-(3-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510563
4-[[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510567

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (CID 97460284) is (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is Cc1ccc(S(=O)(=O)N2C[C@@H](N(C)C)[C@H]3OCCC[C@H]32)cc1F.
What is the InChIKey of (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The InChIKey is BFRCZEMNJBLECS-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-11-6-7-12(9-13(11)17)23(20,21)19-10-15(18(2)3)16-14(19)5-4-8-22-16/h6-7,9,14-16H,4-5,8,10H2,1-3H3/t14-,15-,16+/m1/s1.
What are the key properties of (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine has a molecular weight of 342.44 g/mol, XLogP of 1.62, 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-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is sourced from PubChem (CID 97460284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).