2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide

C23H22FN2O4S- — CID 20967337

IUPAC2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide
SMILESCc1ccc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)N[O-])cc2)c1
InChIInChI=1S/C23H22FN2O4S/c1-16-3-4-17(2)22(13-16)31(29,30)26(15-19-5-9-20(24)10-6-19)21-11-7-18(8-12-21)14-23(27)25-28/h3-13H,14-15H2,1-2H3,(H-,25,27,28)/q-1
InChIKeyRIRXITHOJSTCQU-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.99
Rot. Bonds7

About 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide

2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide (PubChem CID 20967337) has the molecular formula C23H22FN2O4S- and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide.

Molecular Properties

Compound Name2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide
PubChem CID20967337
Molecular FormulaC23H22FN2O4S-
Molecular Weight441.50 g/mol
Exact Mass441.13
IUPAC Name2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide
SMILESCc1ccc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)N[O-])cc2)c1
InChIInChI=1S/C23H22FN2O4S/c1-16-3-4-17(2)22(13-16)31(29,30)26(15-19-5-9-20(24)10-6-19)21-11-7-18(8-12-21)14-23(27)25-28/h3-13H,14-15H2,1-2H3,(H-,25,27,28)/q-1
InChIKeyRIRXITHOJSTCQU-UHFFFAOYSA-N
XLogP3.99
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.99
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

ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate
CID 15997900
sodium 2-[4-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]phenyl]-N-oxidoacetamide
CID 146061374
N-benzyl-5-fluoro-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46022824
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
N-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 46152667
N-(4-fluorophenyl)-N-methyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 100787902
N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 42841963
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125091610
N-[(4-fluorophenyl)methyl]-3-methyl-N-phenylbenzenesulfonamide
CID 46023035
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132686193
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132686964

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide?
The IUPAC name of 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide (CID 20967337) is 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide.
What is the SMILES notation for 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide?
The canonical SMILES for 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide is Cc1ccc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)N[O-])cc2)c1.
What is the InChIKey of 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide?
The InChIKey is RIRXITHOJSTCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN2O4S/c1-16-3-4-17(2)22(13-16)31(29,30)26(15-19-5-9-20(24)10-6-19)21-11-7-18(8-12-21)14-23(27)25-28/h3-13H,14-15H2,1-2H3,(H-,25,27,28)/q-1.
What are the key properties of 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide?
2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide has a molecular weight of 441.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide is sourced from PubChem (CID 20967337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).