5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

C28H30N6O6S — CID 98371113

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (PubChem CID 98371113) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 98371113
• Molecular Formula: C28H30N6O6S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.19
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1-c1ccc(C)cc1
• InChI: InChI=1S/C28H30N6O6S/c1-5-19(3)32-41(38,39)25-15-23(34(36)37)12-13-24(25)40-28-20(4)26(27(35)30-17-21-7-6-14-29-16-21)31-33(28)22-10-8-18(2)9-11-22/h6-16,19,32H,5,17H2,1-4H3,(H,30,35)/t19-/m0/s1
• InChIKey: DPHAEEZGJHUQGL-IBGZPJMESA-N
• XLogP: 4.59
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (CID 98371113) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1-c1ccc(C)cc1.

What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?

The InChIKey is DPHAEEZGJHUQGL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-5-19(3)32-41(38,39)25-15-23(34(36)37)12-13-24(25)40-28-20(4)26(27(35)30-17-21-7-6-14-29-16-21)31-33(28)22-10-8-18(2)9-11-22/h6-16,19,32H,5,17H2,1-4H3,(H,30,35)/t19-/m0/s1.

What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 578.65 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 98371113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).