N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide

C13H18N4O4S — CID 98777427

IUPACN-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2cnccn2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C13H18N4O4S/c1-22(19,20)16-10-8-17(11-3-2-6-21-12(10)11)13(18)9-7-14-4-5-15-9/h4-5,7,10-12,16H,2-3,6,8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyIBARLWDBWIPGJI-IJLUTSLNSA-N
MW326.38 g/mol
LogP-0.60
Rot. Bonds3

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

N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (PubChem CID 98777427) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
PubChem CID98777427
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC NameN-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2cnccn2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C13H18N4O4S/c1-22(19,20)16-10-8-17(11-3-2-6-21-12(10)11)13(18)9-7-14-4-5-15-9/h4-5,7,10-12,16H,2-3,6,8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyIBARLWDBWIPGJI-IJLUTSLNSA-N
XLogP-0.60
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (CID 98777427) is N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CN(C(=O)c2cnccn2)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is IBARLWDBWIPGJI-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-22(19,20)16-10-8-17(11-3-2-6-21-12(10)11)13(18)9-7-14-4-5-15-9/h4-5,7,10-12,16H,2-3,6,8H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 326.38 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,7aR)-1-(pyrazine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 98777427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).