5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

C29H28F3N5O6S — CID 99666964

About 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 99666964) has the molecular formula C29H28F3N5O6S and a molecular weight of 631.63 g/mol. Its IUPAC name is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
• PubChem CID: 99666964
• Molecular Formula: C29H28F3N5O6S
• Molecular Weight: 631.63 g/mol
• Exact Mass: 631.17
• IUPAC Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
• SMILES: CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccccc1
• InChI: InChI=1S/C29H28F3N5O6S/c1-4-18(2)35-44(41,42)25-16-23(37(39)40)13-14-24(25)43-28-19(3)26(34-36(28)22-11-6-5-7-12-22)27(38)33-17-20-9-8-10-21(15-20)29(30,31)32/h5-16,18,35H,4,17H2,1-3H3,(H,33,38)/t18-/m1/s1
• InChIKey: KSAYUIJZVIJZRM-GOSISDBHSA-N
• XLogP: 5.91
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.63
LogP ≤ 5	5.91
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-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (CID 99666964) is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?

The canonical SMILES for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccccc1.

What is the InChIKey of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?

The InChIKey is KSAYUIJZVIJZRM-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28F3N5O6S/c1-4-18(2)35-44(41,42)25-16-23(37(39)40)13-14-24(25)43-28-19(3)26(34-36(28)22-11-6-5-7-12-22)27(38)33-17-20-9-8-10-21(15-20)29(30,31)32/h5-16,18,35H,4,17H2,1-3H3,(H,33,38)/t18-/m1/s1.

What are the key properties of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 631.63 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 99666964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).