(3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid

C15H19N3O5S — CID 142744490

IUPAC(3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESC[C@@]12CN(C(=O)O)C[C@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C15H19N3O5S/c1-15-8-17(6-11(15)7-18(9-15)14(20)21)13(19)10-2-4-12(5-3-10)24(16,22)23/h2-5,11H,6-9H2,1H3,(H,20,21)(H2,16,22,23)/t11-,15-/m1/s1
InChIKeyZMNXEQUPLIEOHM-IAQYHMDHSA-N
MW353.40 g/mol
LogP0.41
Rot. Bonds2

About (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid

(3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 142744490) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID142744490
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name(3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESC[C@@]12CN(C(=O)O)C[C@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C15H19N3O5S/c1-15-8-17(6-11(15)7-18(9-15)14(20)21)13(19)10-2-4-12(5-3-10)24(16,22)23/h2-5,11H,6-9H2,1H3,(H,20,21)(H2,16,22,23)/t11-,15-/m1/s1
InChIKeyZMNXEQUPLIEOHM-IAQYHMDHSA-N
XLogP0.41
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 142744490) is (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid is C[C@@]12CN(C(=O)O)C[C@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2.
What is the InChIKey of (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is ZMNXEQUPLIEOHM-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-15-8-17(6-11(15)7-18(9-15)14(20)21)13(19)10-2-4-12(5-3-10)24(16,22)23/h2-5,11H,6-9H2,1H3,(H,20,21)(H2,16,22,23)/t11-,15-/m1/s1.
What are the key properties of (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid?
(3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 142744490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).