N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide

C13H22N4O3S — CID 97460377

IUPACN-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCn1ccnc1CN1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C13H22N4O3S/c1-16-6-5-14-12(16)9-17-8-10(15-21(2,18)19)13-11(17)4-3-7-20-13/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyAADSYJREYWGCFP-GVXVVHGQSA-N
MW314.41 g/mol
LogP-0.30
Rot. Bonds4

About N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide

N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (PubChem CID 97460377) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
PubChem CID97460377
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCn1ccnc1CN1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C13H22N4O3S/c1-16-6-5-14-12(16)9-17-8-10(15-21(2,18)19)13-11(17)4-3-7-20-13/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyAADSYJREYWGCFP-GVXVVHGQSA-N
XLogP-0.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (CID 97460377) is N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is Cn1ccnc1CN1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is AADSYJREYWGCFP-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-16-6-5-14-12(16)9-17-8-10(15-21(2,18)19)13-11(17)4-3-7-20-13/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3/t10-,11-,13-/m0/s1.
What are the key properties of N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 314.41 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 97460377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).