sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide

C24H24FN2NaO4S — CID 146061374

IUPACsodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide
SMILESCC(C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)N[O-])cc2)cc1.[Na+]
InChIInChI=1S/C24H24FN2O4S.Na/c1-17(2)20-7-13-23(14-8-20)32(30,31)27(16-19-3-9-21(25)10-4-19)22-11-5-18(6-12-22)15-24(28)26-29;/h3-14,17H,15-16H2,1-2H3,(H-,26,28,29);/q-1;+1
InChIKeyQOCBKWGWIUBMGF-UHFFFAOYSA-N
MW478.52 g/mol
LogP1.51
Rot. Bonds8

About sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide

sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide (PubChem CID 146061374) has the molecular formula C24H24FN2NaO4S and a molecular weight of 478.52 g/mol. Its IUPAC name is sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide.

Molecular Properties

Compound Namesodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide
PubChem CID146061374
Molecular FormulaC24H24FN2NaO4S
Molecular Weight478.52 g/mol
Exact Mass478.13
IUPAC Namesodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide
SMILESCC(C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)N[O-])cc2)cc1.[Na+]
InChIInChI=1S/C24H24FN2O4S.Na/c1-17(2)20-7-13-23(14-8-20)32(30,31)27(16-19-3-9-21(25)10-4-19)22-11-5-18(6-12-22)15-24(28)26-29;/h3-14,17H,15-16H2,1-2H3,(H-,26,28,29);/q-1;+1
InChIKeyQOCBKWGWIUBMGF-UHFFFAOYSA-N
XLogP1.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide
CID 20967337
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 133260963
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132686248
2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
CID 132690916
4-fluoro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 26027770
N-hydroxy-2-[4-[(4-propan-2-ylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]acetamide
CID 92695181
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638333
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132749379
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132635870
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 94019026
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074735
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125080371

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide?
The IUPAC name of sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide (CID 146061374) is sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide.
What is the SMILES notation for sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide?
The canonical SMILES for sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide is CC(C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)N[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide?
The InChIKey is QOCBKWGWIUBMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN2O4S.Na/c1-17(2)20-7-13-23(14-8-20)32(30,31)27(16-19-3-9-21(25)10-4-19)22-11-5-18(6-12-22)15-24(28)26-29;/h3-14,17H,15-16H2,1-2H3,(H-,26,28,29);/q-1;+1.
What are the key properties of sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide?
sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide has a molecular weight of 478.52 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide is sourced from PubChem (CID 146061374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).