(3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine

C13H22N4O3S — CID 97411291

IUPAC(3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
SMILESCN(C)[C@@H]1COC[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]21
InChIInChI=1S/C13H22N4O3S/c1-15(2)12-8-20-7-10-4-17(5-11(10)12)21(18,19)13-6-16(3)9-14-13/h6,9-12H,4-5,7-8H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyXIVNRHFDIQRDGI-SDDRHHMPSA-N
MW314.41 g/mol
LogP-0.38
Rot. Bonds3

About (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine

(3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine (PubChem CID 97411291) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine.

Molecular Properties

Compound Name(3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
PubChem CID97411291
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
SMILESCN(C)[C@@H]1COC[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]21
InChIInChI=1S/C13H22N4O3S/c1-15(2)12-8-20-7-10-4-17(5-11(10)12)21(18,19)13-6-16(3)9-14-13/h6,9-12H,4-5,7-8H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyXIVNRHFDIQRDGI-SDDRHHMPSA-N
XLogP-0.38
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The IUPAC name of (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine (CID 97411291) is (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine.
What is the SMILES notation for (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The canonical SMILES for (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine is CN(C)[C@@H]1COC[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]21.
What is the InChIKey of (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The InChIKey is XIVNRHFDIQRDGI-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-15(2)12-8-20-7-10-4-17(5-11(10)12)21(18,19)13-6-16(3)9-14-13/h6,9-12H,4-5,7-8H2,1-3H3/t10-,11-,12+/m0/s1.
What are the key properties of (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
(3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine has a molecular weight of 314.41 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine is sourced from PubChem (CID 97411291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).