(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C15H20FN3O3S — CID 97457991

IUPAC(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2N1C
InChIInChI=1S/C15H20FN3O3S/c1-17-15(20)13-7-10-8-19(9-14(10)18(13)2)23(21,22)12-5-3-11(16)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,20)/t10-,13-,14+/m1/s1
InChIKeyDFXHDSVHYRURFU-HONMWMINSA-N
MW341.41 g/mol
LogP0.26
Rot. Bonds3

About (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97457991) has the molecular formula C15H20FN3O3S and a molecular weight of 341.41 g/mol. Its IUPAC name is (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97457991
Molecular FormulaC15H20FN3O3S
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC Name(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2N1C
InChIInChI=1S/C15H20FN3O3S/c1-17-15(20)13-7-10-8-19(9-14(10)18(13)2)23(21,22)12-5-3-11(16)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,20)/t10-,13-,14+/m1/s1
InChIKeyDFXHDSVHYRURFU-HONMWMINSA-N
XLogP0.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97457991) is (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2N1C.
What is the InChIKey of (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is DFXHDSVHYRURFU-HONMWMINSA-N. The full InChI is InChI=1S/C15H20FN3O3S/c1-17-15(20)13-7-10-8-19(9-14(10)18(13)2)23(21,22)12-5-3-11(16)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,20)/t10-,13-,14+/m1/s1.
What are the key properties of (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97457991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).