5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide

C24H27ClN6O4S — CID 58124330

About 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide

5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide (PubChem CID 58124330) has the molecular formula C24H27ClN6O4S and a molecular weight of 531.04 g/mol. Its IUPAC name is 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide
• PubChem CID: 58124330
• Molecular Formula: C24H27ClN6O4S
• Molecular Weight: 531.04 g/mol
• Exact Mass: 530.15
• IUPAC Name: 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccc(Cl)cc12)C(=O)NCCS(N)(=O)=O
• InChI: InChI=1S/C24H27ClN6O4S/c1-24(2,3)21(23(33)28-10-11-36(27,34)35)29-22(32)20-18-12-17(25)8-9-19(18)31(30-20)14-16-6-4-15(13-26)5-7-16/h4-9,12,21H,10-11,14H2,1-3H3,(H,28,33)(H,29,32)(H2,27,34,35)/t21-/m1/s1
• InChIKey: HMHHBYWPPGUPFP-OAQYLSRUSA-N
• XLogP: 2.16
• TPSA: 159.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.04
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide?

The IUPAC name of 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide (CID 58124330) is 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide.

What is the SMILES notation for 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide?

The canonical SMILES for 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccc(Cl)cc12)C(=O)NCCS(N)(=O)=O.

What is the InChIKey of 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide?

The InChIKey is HMHHBYWPPGUPFP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27ClN6O4S/c1-24(2,3)21(23(33)28-10-11-36(27,34)35)29-22(32)20-18-12-17(25)8-9-19(18)31(30-20)14-16-6-4-15(13-26)5-7-16/h4-9,12,21H,10-11,14H2,1-3H3,(H,28,33)(H,29,32)(H2,27,34,35)/t21-/m1/s1.

What are the key properties of 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide?

5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide has a molecular weight of 531.04 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 58124330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).