5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide

C22H28FN3O6S — CID 55343944

IUPAC5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide
SMILESCCOc1ccc(OC(C)C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N(CC)CC)c2)cc1
InChIInChI=1S/C22H28FN3O6S/c1-5-26(6-2)33(29,30)20-14-16(8-13-19(20)23)22(28)25-24-21(27)15(4)32-18-11-9-17(10-12-18)31-7-3/h8-15H,5-7H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyQGUARUOGAOMJOL-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.48
Rot. Bonds10

About 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide

5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide (PubChem CID 55343944) has the molecular formula C22H28FN3O6S and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide
PubChem CID55343944
Molecular FormulaC22H28FN3O6S
Molecular Weight481.55 g/mol
Exact Mass481.17
IUPAC Name5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide
SMILESCCOc1ccc(OC(C)C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N(CC)CC)c2)cc1
InChIInChI=1S/C22H28FN3O6S/c1-5-26(6-2)33(29,30)20-14-16(8-13-19(20)23)22(28)25-24-21(27)15(4)32-18-11-9-17(10-12-18)31-7-3/h8-15H,5-7H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyQGUARUOGAOMJOL-UHFFFAOYSA-N
XLogP2.48
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-ethoxyphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 24503076
3,4-diethoxy-N'-[2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 43003826
5-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-2-fluorobenzohydrazide
CID 9088683
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8573954
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9343683
methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate
CID 9343601
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-3-methoxy-4-methylbenzohydrazide
CID 9088677
[3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 52522344
[3-[[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 52522345
N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-ethoxyphenoxy)propanehydrazide
CID 55353346
4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
CID 43004132
3-cyano-N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 8960544

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide?
The IUPAC name of 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide (CID 55343944) is 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide is CCOc1ccc(OC(C)C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N(CC)CC)c2)cc1.
What is the InChIKey of 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide?
The InChIKey is QGUARUOGAOMJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O6S/c1-5-26(6-2)33(29,30)20-14-16(8-13-19(20)23)22(28)25-24-21(27)15(4)32-18-11-9-17(10-12-18)31-7-3/h8-15H,5-7H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide?
5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide has a molecular weight of 481.55 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 55343944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).