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

C17H24N2O4S — CID 97420563

IUPACN-[[(3aS,6aR)-5-(3-phenylpropanoyl)-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)CCc1ccccc1)C2
InChIInChI=1S/C17H24N2O4S/c1-24(21,22)18-11-17-12-19(9-15(17)10-23-13-17)16(20)8-7-14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3/t15-,17+/m1/s1
InChIKeyOGIMHFYAAOCDBE-WBVHZDCISA-N
MW352.46 g/mol
LogP0.64
Rot. Bonds6

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

N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (PubChem CID 97420563) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,6aR)-5-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
PubChem CID97420563
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-[[(3aS,6aR)-5-(3-phenylpropanoyl)-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)CCc1ccccc1)C2
InChIInChI=1S/C17H24N2O4S/c1-24(21,22)18-11-17-12-19(9-15(17)10-23-13-17)16(20)8-7-14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3/t15-,17+/m1/s1
InChIKeyOGIMHFYAAOCDBE-WBVHZDCISA-N
XLogP0.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (CID 97420563) is N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-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)CCc1ccccc1)C2.
What is the InChIKey of N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The InChIKey is OGIMHFYAAOCDBE-WBVHZDCISA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-24(21,22)18-11-17-12-19(9-15(17)10-23-13-17)16(20)8-7-14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide has a molecular weight of 352.46 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-5-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97420563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).