4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C18H20FN3O5S — CID 7761024

IUPAC4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESC[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H20FN3O5S/c1-12(27-16-7-5-4-6-15(16)19)17(23)20-21-18(24)13-8-10-14(11-9-13)28(25,26)22(2)3/h4-12H,1-3H3,(H,20,23)(H,21,24)/t12-/m1/s1
InChIKeyRMFNJWIRSFCVRO-GFCCVEGCSA-N
MW409.44 g/mol
LogP1.30
Rot. Bonds6

About 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 7761024) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID7761024
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC Name4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESC[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H20FN3O5S/c1-12(27-16-7-5-4-6-15(16)19)17(23)20-21-18(24)13-8-10-14(11-9-13)28(25,26)22(2)3/h4-12H,1-3H3,(H,20,23)(H,21,24)/t12-/m1/s1
InChIKeyRMFNJWIRSFCVRO-GFCCVEGCSA-N
XLogP1.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-fluorophenoxy)propanoyl]-4-methylsulfonylbenzohydrazide
CID 43003714
4-cyano-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 7760973
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8640633
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8640641
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]naphthalene-2-carbohydrazide
CID 7760964
N'-[2-(2-fluorophenoxy)propanoyl]-3,5-bis(trifluoromethyl)benzohydrazide
CID 43003740
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 41101544
N'-[2-(2-fluorophenoxy)propanoyl]-3-methoxy-4-methylbenzohydrazide
CID 24502964
N'-[2-(2-fluorophenoxy)propanoyl]-3-(methylsulfonylmethyl)benzohydrazide
CID 55388470
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-methoxy-3-nitrobenzohydrazide
CID 7927420
3-(difluoromethoxy)-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 7927406

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 7761024) is 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RMFNJWIRSFCVRO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-12(27-16-7-5-4-6-15(16)19)17(23)20-21-18(24)13-8-10-14(11-9-13)28(25,26)22(2)3/h4-12H,1-3H3,(H,20,23)(H,21,24)/t12-/m1/s1.
What are the key properties of 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 409.44 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 7761024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).