4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C25H28N4O5S — CID 56661136

IUPAC4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3ccc(-c4cccc([N+](=O)[O-])c4)nc3)CC2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H20N4O2.C7H8O3S/c1-20-9-14-11-21(12-15(14)10-20)17-5-6-18(19-8-17)13-3-2-4-16(7-13)22(23)24;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,14-15H,9-12H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyDITGEDFDOGHAER-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.90
Rot. Bonds4

About 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 56661136) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID56661136
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3ccc(-c4cccc([N+](=O)[O-])c4)nc3)CC2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H20N4O2.C7H8O3S/c1-20-9-14-11-21(12-15(14)10-20)17-5-6-18(19-8-17)13-3-2-4-16(7-13)22(23)24;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,14-15H,9-12H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyDITGEDFDOGHAER-UHFFFAOYSA-N
XLogP3.90
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 56661136) is 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CC2CN(c3ccc(-c4cccc([N+](=O)[O-])c4)nc3)CC2C1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is DITGEDFDOGHAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.C7H8O3S/c1-20-9-14-11-21(12-15(14)10-20)17-5-6-18(19-8-17)13-3-2-4-16(7-13)22(23)24;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,14-15H,9-12H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 496.59 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 56661136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).