N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide

C26H31N5O7S — CID 98371110

About N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide

N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide (PubChem CID 98371110) has the molecular formula C26H31N5O7S and a molecular weight of 557.63 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
• PubChem CID: 98371110
• Molecular Formula: C26H31N5O7S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.19
• IUPAC Name: N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
• SMILES: CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(C)cc1
• InChI: InChI=1S/C26H31N5O7S/c1-5-18(3)28-39(35,36)23-16-21(31(33)34)10-11-22(23)38-26-19(4)24(25(32)29-12-14-37-15-13-29)27-30(26)20-8-6-17(2)7-9-20/h6-11,16,18,28H,5,12-15H2,1-4H3/t18-/m1/s1
• InChIKey: CUOSAABPUWZSRK-GOSISDBHSA-N
• XLogP: 3.74
• TPSA: 145.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
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 N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?

The IUPAC name of N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide (CID 98371110) is N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide is CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(C)cc1.

What is the InChIKey of N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?

The InChIKey is CUOSAABPUWZSRK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N5O7S/c1-5-18(3)28-39(35,36)23-16-21(31(33)34)10-11-22(23)38-26-19(4)24(25(32)29-12-14-37-15-13-29)27-30(26)20-8-6-17(2)7-9-20/h6-11,16,18,28H,5,12-15H2,1-4H3/t18-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?

N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide has a molecular weight of 557.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 98371110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).