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

C14H22N4O3S — CID 133142202

IUPACN-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCCc1cnc(N2C[C@@H](NS(C)(=O)=O)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C14H22N4O3S/c1-3-10-7-15-14(16-8-10)18-9-11(17-22(2,19)20)13-12(18)5-4-6-21-13/h7-8,11-13,17H,3-6,9H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyMUIHJZDEDNVLAM-JHJVBQTASA-N
MW326.42 g/mol
LogP0.32
Rot. Bonds4

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

N-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (PubChem CID 133142202) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
PubChem CID133142202
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCCc1cnc(N2C[C@@H](NS(C)(=O)=O)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C14H22N4O3S/c1-3-10-7-15-14(16-8-10)18-9-11(17-22(2,19)20)13-12(18)5-4-6-21-13/h7-8,11-13,17H,3-6,9H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyMUIHJZDEDNVLAM-JHJVBQTASA-N
XLogP0.32
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-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-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (CID 133142202) is N-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-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-(5-ethylpyrimidin-2-yl)-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-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is CCc1cnc(N2C[C@@H](NS(C)(=O)=O)[C@H]3OCCC[C@H]32)nc1.
What is the InChIKey of N-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is MUIHJZDEDNVLAM-JHJVBQTASA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-10-7-15-14(16-8-10)18-9-11(17-22(2,19)20)13-12(18)5-4-6-21-13/h7-8,11-13,17H,3-6,9H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of N-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
N-[(3R,3aS,7aR)-1-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 326.42 g/mol, XLogP of 0.32, 4 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-(5-ethylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 133142202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).