5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide

C27H35N5O6S — CID 98251500

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 98251500) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 98251500
• Molecular Formula: C27H35N5O6S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.23
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1cccc(C)c1C
• InChI: InChI=1S/C27H35N5O6S/c1-8-18(5)30-39(36,37)24-14-21(32(34)35)12-13-23(24)38-27-20(7)25(26(33)28-15-16(2)3)29-31(27)22-11-9-10-17(4)19(22)6/h9-14,16,18,30H,8,15H2,1-7H3,(H,28,33)/t18-/m0/s1
• InChIKey: YWVVGDOWSSUWEX-SFHVURJKSA-N
• XLogP: 4.96
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 98251500) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

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

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1cccc(C)c1C.

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

The InChIKey is YWVVGDOWSSUWEX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H35N5O6S/c1-8-18(5)30-39(36,37)24-14-21(32(34)35)12-13-23(24)38-27-20(7)25(26(33)28-15-16(2)3)29-31(27)22-11-9-10-17(4)19(22)6/h9-14,16,18,30H,8,15H2,1-7H3,(H,28,33)/t18-/m0/s1.

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

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 98251500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).