(3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

C14H17FN2O4S — CID 98894728

IUPAC(3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C14H17FN2O4S/c1-16-14(18)11-8-17(12-6-7-21-13(11)12)22(19,20)10-4-2-9(15)3-5-10/h2-5,11-13H,6-8H2,1H3,(H,16,18)/t11-,12+,13+/m0/s1
InChIKeyUMTPLHRCVLMGJQ-YNEHKIRRSA-N
MW328.37 g/mol
LogP0.35
Rot. Bonds3

About (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

(3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98894728) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98894728
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name(3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C14H17FN2O4S/c1-16-14(18)11-8-17(12-6-7-21-13(11)12)22(19,20)10-4-2-9(15)3-5-10/h2-5,11-13H,6-8H2,1H3,(H,16,18)/t11-,12+,13+/m0/s1
InChIKeyUMTPLHRCVLMGJQ-YNEHKIRRSA-N
XLogP0.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98894728) is (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)[C@@H]2CCO[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is UMTPLHRCVLMGJQ-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-16-14(18)11-8-17(12-6-7-21-13(11)12)22(19,20)10-4-2-9(15)3-5-10/h2-5,11-13H,6-8H2,1H3,(H,16,18)/t11-,12+,13+/m0/s1.
What are the key properties of (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-4-(4-fluorophenyl)sulfonyl-N-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98894728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).