4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide

C15H23N3O2S — CID 66244861

IUPAC4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C15H23N3O2S/c1-15(2)14-9-17-8-11(14)10-18(15)12-4-6-13(7-5-12)21(19,20)16-3/h4-7,11,14,16-17H,8-10H2,1-3H3
InChIKeyLECSRMZZAXXEEH-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.03
Rot. Bonds3

About 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide

4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide (PubChem CID 66244861) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide
PubChem CID66244861
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C15H23N3O2S/c1-15(2)14-9-17-8-11(14)10-18(15)12-4-6-13(7-5-12)21(19,20)16-3/h4-7,11,14,16-17H,8-10H2,1-3H3
InChIKeyLECSRMZZAXXEEH-UHFFFAOYSA-N
XLogP1.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide (CID 66244861) is 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CC3CNCC3C2(C)C)cc1.
What is the InChIKey of 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide?
The InChIKey is LECSRMZZAXXEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-15(2)14-9-17-8-11(14)10-18(15)12-4-6-13(7-5-12)21(19,20)16-3/h4-7,11,14,16-17H,8-10H2,1-3H3.
What are the key properties of 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide?
4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 66244861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).