4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide

C23H22FN3O5S — CID 26846171

IUPAC4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESCc1ccc(OCC(=O)NNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1C
InChIInChI=1S/C23H22FN3O5S/c1-15-7-10-18(13-16(15)2)32-14-22(28)25-26-23(29)17-8-11-19(12-9-17)33(30,31)27-21-6-4-3-5-20(21)24/h3-13,27H,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyAKLGLRNOLVPVQR-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.08
Rot. Bonds7

About 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide

4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide (PubChem CID 26846171) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide
PubChem CID26846171
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESCc1ccc(OCC(=O)NNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1C
InChIInChI=1S/C23H22FN3O5S/c1-15-7-10-18(13-16(15)2)32-14-22(28)25-26-23(29)17-8-11-19(12-9-17)33(30,31)27-21-6-4-3-5-20(21)24/h3-13,27H,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyAKLGLRNOLVPVQR-UHFFFAOYSA-N
XLogP3.08
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[2-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]ethyl]-4-methylbenzamide
CID 24666950
N-(2-chlorophenyl)-4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 27569068
4-(difluoromethoxy)-N'-[2-(3,4-dimethylphenoxy)acetyl]benzohydrazide
CID 26846175
4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
CID 24661370
N-(2-fluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 17377370
N-cyclohexyl-4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-methylbenzenesulfonamide
CID 27598657
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
(E)-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-phenylethenesulfonamide
CID 55350825
N-[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]-2-naphthalen-2-yloxyacetamide
CID 24648345
5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-2-methoxy-N-methylbenzenesulfonamide
CID 27598810
3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 25335648
5-bromo-N'-[2-(3,4-dimethylphenoxy)acetyl]-2-fluorobenzohydrazide
CID 26846108

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide (CID 26846171) is 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide is Cc1ccc(OCC(=O)NNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1C.
What is the InChIKey of 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide?
The InChIKey is AKLGLRNOLVPVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-15-7-10-18(13-16(15)2)32-14-22(28)25-26-23(29)17-8-11-19(12-9-17)33(30,31)27-21-6-4-3-5-20(21)24/h3-13,27H,14H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide?
4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide has a molecular weight of 471.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 26846171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).