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

C15H26N4O3S — CID 97411292

IUPAC(3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCCN(CC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H26N4O3S/c1-4-18(5-2)13-9-19(12-7-6-8-22-15(12)13)23(20,21)14-10-17(3)11-16-14/h10-13,15H,4-9H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyCIANFXLPLCMORL-NFAWXSAZSA-N
MW342.47 g/mol
LogP0.68
Rot. Bonds5

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

(3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (PubChem CID 97411292) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
PubChem CID97411292
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name(3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCCN(CC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H26N4O3S/c1-4-18(5-2)13-9-19(12-7-6-8-22-15(12)13)23(20,21)14-10-17(3)11-16-14/h10-13,15H,4-9H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyCIANFXLPLCMORL-NFAWXSAZSA-N
XLogP0.68
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The IUPAC name of (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (CID 97411292) is (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.
What is the SMILES notation for (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The canonical SMILES for (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is CCN(CC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The InChIKey is CIANFXLPLCMORL-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-4-18(5-2)13-9-19(12-7-6-8-22-15(12)13)23(20,21)14-10-17(3)11-16-14/h10-13,15H,4-9H2,1-3H3/t12-,13-,15+/m1/s1.
What are the key properties of (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
(3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine has a molecular weight of 342.47 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is sourced from PubChem (CID 97411292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).