N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid

C21H25N5O6S — CID 67162694

IUPACN-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(N3CC4CNCC4C3)nn2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H21N5O2S.C4H4O4/c1-25(23,24)21-15-4-2-12(3-5-15)16-6-7-17(20-19-16)22-10-13-8-18-9-14(13)11-22;5-3(6)1-2-4(7)8/h2-7,13-14,18,21H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDQODHOAGQQHJSI-UHFFFAOYSA-N
MW475.53 g/mol
LogP0.88
Rot. Bonds6

About N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid

N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid (PubChem CID 67162694) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid.

Molecular Properties

Compound NameN-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid
PubChem CID67162694
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC NameN-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(N3CC4CNCC4C3)nn2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H21N5O2S.C4H4O4/c1-25(23,24)21-15-4-2-12(3-5-15)16-6-7-17(20-19-16)22-10-13-8-18-9-14(13)11-22;5-3(6)1-2-4(7)8/h2-7,13-14,18,21H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDQODHOAGQQHJSI-UHFFFAOYSA-N
XLogP0.88
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid?
The IUPAC name of N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid (CID 67162694) is N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid.
What is the SMILES notation for N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid?
The canonical SMILES for N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid is CS(=O)(=O)Nc1ccc(-c2ccc(N3CC4CNCC4C3)nn2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid?
The InChIKey is DQODHOAGQQHJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S.C4H4O4/c1-25(23,24)21-15-4-2-12(3-5-15)16-6-7-17(20-19-16)22-10-13-8-18-9-14(13)11-22;5-3(6)1-2-4(7)8/h2-7,13-14,18,21H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid?
N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid has a molecular weight of 475.53 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid is sourced from PubChem (CID 67162694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).