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

C16H23N3O3S — CID 97457990

IUPAC(2R,3aR,6aR)-5-benzylsulfonyl-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)Cc3ccccc3)C[C@@H]2N1C
InChIInChI=1S/C16H23N3O3S/c1-17-16(20)14-8-13-9-19(10-15(13)18(14)2)23(21,22)11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,17,20)/t13-,14-,15+/m1/s1
InChIKeyGTLCCLNDLHZUMX-KFWWJZLASA-N
MW337.45 g/mol
LogP0.27
Rot. Bonds4

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

(2R,3aR,6aR)-5-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97457990) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (2R,3aR,6aR)-5-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-5-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97457990
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(2R,3aR,6aR)-5-benzylsulfonyl-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)Cc3ccccc3)C[C@@H]2N1C
InChIInChI=1S/C16H23N3O3S/c1-17-16(20)14-8-13-9-19(10-15(13)18(14)2)23(21,22)11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,17,20)/t13-,14-,15+/m1/s1
InChIKeyGTLCCLNDLHZUMX-KFWWJZLASA-N
XLogP0.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aR,6aR)-5-benzylsulfonyl-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-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-5-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97457990) is (2R,3aR,6aR)-5-benzylsulfonyl-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-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-5-benzylsulfonyl-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)Cc3ccccc3)C[C@@H]2N1C.
What is the InChIKey of (2R,3aR,6aR)-5-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is GTLCCLNDLHZUMX-KFWWJZLASA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-17-16(20)14-8-13-9-19(10-15(13)18(14)2)23(21,22)11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,17,20)/t13-,14-,15+/m1/s1.
What are the key properties of (2R,3aR,6aR)-5-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-5-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-5-benzylsulfonyl-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97457990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).