2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride

C50H55ClN10O8S4 — CID 158034326

About 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride

2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride (PubChem CID 158034326) has the molecular formula C50H55ClN10O8S4 and a molecular weight of 1087.77 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride
• PubChem CID: 158034326
• Molecular Formula: C50H55ClN10O8S4
• Molecular Weight: 1087.77 g/mol
• Exact Mass: 1086.28
• IUPAC Name: 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride
• SMILES: C.C.CN(C)[C@@H](Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1)CN1C(=O)c2ccccc2C1=O.Cl.N[C@@H](Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1)CN1C(=O)c2ccccc2C1=O.S.S
• InChI: InChI=1S/C25H23N5O4S.C23H19N5O4S.2CH4.ClH.2H2S/c1-28(2)19(16-29-24(31)21-10-6-7-11-22(21)25(29)32)13-18-12-17-14-27-30(23(17)15-26-18)35(33,34)20-8-4-3-5-9-20;24-16(14-27-22(29)19-8-4-5-9-20(19)23(27)30)11-17-10-15-12-26-28(21(15)13-25-17)33(31,32)18-6-2-1-3-7-18;;;;;/h3-12,14-15,19H,13,16H2,1-2H3;1-10,12-13,16H,11,14,24H2;2*1H4;1H;2*1H2/t19-;16-;;;;;/m00...../s1
• InChIKey: QKLRUWDOFPZHES-OHEQTVINSA-N
• XLogP: 6.19
• TPSA: 233.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.77
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride?

The IUPAC name of 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride (CID 158034326) is 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride.

What is the SMILES notation for 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride?

The canonical SMILES for 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride is C.C.CN(C)[C@@H](Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1)CN1C(=O)c2ccccc2C1=O.Cl.N[C@@H](Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1)CN1C(=O)c2ccccc2C1=O.S.S.

What is the InChIKey of 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride?

The InChIKey is QKLRUWDOFPZHES-OHEQTVINSA-N. The full InChI is InChI=1S/C25H23N5O4S.C23H19N5O4S.2CH4.ClH.2H2S/c1-28(2)19(16-29-24(31)21-10-6-7-11-22(21)25(29)32)13-18-12-17-14-27-30(23(17)15-26-18)35(33,34)20-8-4-3-5-9-20;24-16(14-27-22(29)19-8-4-5-9-20(19)23(27)30)11-17-10-15-12-26-28(21(15)13-25-17)33(31,32)18-6-2-1-3-7-18;;;;;/h3-12,14-15,19H,13,16H2,1-2H3;1-10,12-13,16H,11,14,24H2;2*1H4;1H;2*1H2/t19-;16-;;;;;/m00...../s1.

What are the key properties of 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride?

2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride has a molecular weight of 1087.77 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-amino-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]propyl]isoindole-1,3-dione;2-[(2S)-3-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-2-(dimethylamino)propyl]isoindole-1,3-dione;methane;sulfane;hydrochloride is sourced from PubChem (CID 158034326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).