3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide

C20H24FN3O5S — CID 55913791

IUPAC3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(F)c(C(=O)NNC(=O)C(C)Oc2cccc(C)c2C)c1
InChIInChI=1S/C20H24FN3O5S/c1-5-22-30(27,28)15-9-10-17(21)16(11-15)20(26)24-23-19(25)14(4)29-18-8-6-7-12(2)13(18)3/h6-11,14,22H,5H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyMFXDVLOBPYFVBW-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.97
Rot. Bonds7

About 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide

3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 55913791) has the molecular formula C20H24FN3O5S and a molecular weight of 437.49 g/mol. Its IUPAC name is 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID55913791
Molecular FormulaC20H24FN3O5S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(F)c(C(=O)NNC(=O)C(C)Oc2cccc(C)c2C)c1
InChIInChI=1S/C20H24FN3O5S/c1-5-22-30(27,28)15-9-10-17(21)16(11-15)20(26)24-23-19(25)14(4)29-18-8-6-7-12(2)13(18)3/h6-11,14,22H,5H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyMFXDVLOBPYFVBW-UHFFFAOYSA-N
XLogP1.97
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.97
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

5-bromo-N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-fluorobenzohydrazide
CID 43011953
N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 46653541
N-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 55352046
2,5-dichloro-N'-[2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 42996241
4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 26011408
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,6-difluorobenzohydrazide
CID 43008416
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 42887837
3-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55352003
N'-[2-(2,3-dimethylphenoxy)propanoyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide
CID 60596269
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-hydroxy-5-methylbenzohydrazide
CID 60589345
N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethoxybenzohydrazide
CID 8640532
5-chloro-2-fluoro-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 9087475

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide (CID 55913791) is 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide is CCNS(=O)(=O)c1ccc(F)c(C(=O)NNC(=O)C(C)Oc2cccc(C)c2C)c1.
What is the InChIKey of 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is MFXDVLOBPYFVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S/c1-5-22-30(27,28)15-9-10-17(21)16(11-15)20(26)24-23-19(25)14(4)29-18-8-6-7-12(2)13(18)3/h6-11,14,22H,5H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide?
3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 437.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 55913791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).