N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide

C13H18N4O4S — CID 97420589

IUPACN-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)c1ncccn1)C2
InChIInChI=1S/C13H18N4O4S/c1-22(19,20)16-7-13-8-17(5-10(13)6-21-9-13)12(18)11-14-3-2-4-15-11/h2-4,10,16H,5-9H2,1H3/t10-,13+/m1/s1
InChIKeyQLUIAMIRHXMWFR-MFKMUULPSA-N
MW326.38 g/mol
LogP-0.89
Rot. Bonds4

About N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide

N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (PubChem CID 97420589) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
PubChem CID97420589
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC NameN-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)c1ncccn1)C2
InChIInChI=1S/C13H18N4O4S/c1-22(19,20)16-7-13-8-17(5-10(13)6-21-9-13)12(18)11-14-3-2-4-15-11/h2-4,10,16H,5-9H2,1H3/t10-,13+/m1/s1
InChIKeyQLUIAMIRHXMWFR-MFKMUULPSA-N
XLogP-0.89
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (CID 97420589) is N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)c1ncccn1)C2.
What is the InChIKey of N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The InChIKey is QLUIAMIRHXMWFR-MFKMUULPSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-22(19,20)16-7-13-8-17(5-10(13)6-21-9-13)12(18)11-14-3-2-4-15-11/h2-4,10,16H,5-9H2,1H3/t10-,13+/m1/s1.
What are the key properties of N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide has a molecular weight of 326.38 g/mol, XLogP of -0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97420589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).