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

C15H21N3O3S — CID 97457988

IUPAC(2R,3aR,6aR)-5-(benzenesulfonyl)-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)c3ccccc3)C[C@@H]2N1C
InChIInChI=1S/C15H21N3O3S/c1-16-15(19)13-8-11-9-18(10-14(11)17(13)2)22(20,21)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,16,19)/t11-,13-,14+/m1/s1
InChIKeyJVIQYBVHPLCVFC-BNOWGMLFSA-N
MW323.42 g/mol
LogP0.13
Rot. Bonds3

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

(2R,3aR,6aR)-5-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97457988) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2R,3aR,6aR)-5-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-5-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97457988
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(2R,3aR,6aR)-5-(benzenesulfonyl)-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)c3ccccc3)C[C@@H]2N1C
InChIInChI=1S/C15H21N3O3S/c1-16-15(19)13-8-11-9-18(10-14(11)17(13)2)22(20,21)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,16,19)/t11-,13-,14+/m1/s1
InChIKeyJVIQYBVHPLCVFC-BNOWGMLFSA-N
XLogP0.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aR,6aR)-5-(benzenesulfonyl)-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-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-5-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97457988) is (2R,3aR,6aR)-5-(benzenesulfonyl)-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-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-5-(benzenesulfonyl)-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)c3ccccc3)C[C@@H]2N1C.
What is the InChIKey of (2R,3aR,6aR)-5-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is JVIQYBVHPLCVFC-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-16-15(19)13-8-11-9-18(10-14(11)17(13)2)22(20,21)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,16,19)/t11-,13-,14+/m1/s1.
What are the key properties of (2R,3aR,6aR)-5-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-5-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 0.13, 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-(benzenesulfonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97457988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).