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

C16H22FN3O3S — CID 97458017

IUPAC(2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)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(C)c(F)c3)C[C@@H]2N1C
InChIInChI=1S/C16H22FN3O3S/c1-10-4-5-12(7-13(10)17)24(22,23)20-8-11-6-14(16(21)18-2)19(3)15(11)9-20/h4-5,7,11,14-15H,6,8-9H2,1-3H3,(H,18,21)/t11-,14-,15+/m1/s1
InChIKeyICJKVPGACACTCW-DFBGVHRSSA-N
MW355.44 g/mol
LogP0.57
Rot. Bonds3

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

(2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97458017) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is (2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97458017
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name(2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)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(C)c(F)c3)C[C@@H]2N1C
InChIInChI=1S/C16H22FN3O3S/c1-10-4-5-12(7-13(10)17)24(22,23)20-8-11-6-14(16(21)18-2)19(3)15(11)9-20/h4-5,7,11,14-15H,6,8-9H2,1-3H3,(H,18,21)/t11-,14-,15+/m1/s1
InChIKeyICJKVPGACACTCW-DFBGVHRSSA-N
XLogP0.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97458017) is (2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)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(C)c(F)c3)C[C@@H]2N1C.
What is the InChIKey of (2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is ICJKVPGACACTCW-DFBGVHRSSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-10-4-5-12(7-13(10)17)24(22,23)20-8-11-6-14(16(21)18-2)19(3)15(11)9-20/h4-5,7,11,14-15H,6,8-9H2,1-3H3,(H,18,21)/t11-,14-,15+/m1/s1.
What are the key properties of (2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-5-(3-fluoro-4-methylphenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 0.57, 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-(3-fluoro-4-methylphenyl)sulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97458017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).