4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide

C22H26FN3O4S — CID 142750252

IUPAC4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
SMILESCc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCCOc3ccccc3F)cc2)n1C
InChIInChI=1S/C22H26FN3O4S/c1-15(2)21-16(3)25(4)26(22(21)27)17-9-11-18(12-10-17)31(28,29)24-13-14-30-20-8-6-5-7-19(20)23/h5-12,15,24H,13-14H2,1-4H3
InChIKeyCEALPBAPAXGCIZ-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.10
Rot. Bonds8

About 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide

4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide (PubChem CID 142750252) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
PubChem CID142750252
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
SMILESCc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCCOc3ccccc3F)cc2)n1C
InChIInChI=1S/C22H26FN3O4S/c1-15(2)21-16(3)25(4)26(22(21)27)17-9-11-18(12-10-17)31(28,29)24-13-14-30-20-8-6-5-7-19(20)23/h5-12,15,24H,13-14H2,1-4H3
InChIKeyCEALPBAPAXGCIZ-UHFFFAOYSA-N
XLogP3.10
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
CID 9450706
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methylnaphthalen-1-yl)benzenesulfonamide
CID 142750205
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 142750349
4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 142750224
N-[2-(2-fluorophenoxy)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 113099232
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide
CID 142750223
4-(ethylsulfamoyl)-N-[3-(2-fluorophenoxy)propyl]benzamide
CID 42572042
4-butan-2-yl-N-[2-(2-methoxyphenoxy)ethyl]benzenesulfonamide
CID 55352634
N-[2-(2-fluorophenoxy)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 113099217
N-(2-phenoxyethyl)-4-propan-2-ylbenzenesulfonamide
CID 3858812
2-(2-fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24661817
sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
CID 23695962

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide (CID 142750252) is 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide is Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCCOc3ccccc3F)cc2)n1C.
What is the InChIKey of 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide?
The InChIKey is CEALPBAPAXGCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-15(2)21-16(3)25(4)26(22(21)27)17-9-11-18(12-10-17)31(28,29)24-13-14-30-20-8-6-5-7-19(20)23/h5-12,15,24H,13-14H2,1-4H3.
What are the key properties of 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide?
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide has a molecular weight of 447.53 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 142750252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).