N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide

C20H23F2N3O5S — CID 46653541

IUPACN-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C20H23F2N3O5S/c1-12-5-4-6-18(13(12)2)30-14(3)20(27)25-24-19(26)9-10-23-31(28,29)15-7-8-16(21)17(22)11-15/h4-8,11,14,23H,9-10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyRWWNATWRXHYSRR-UHFFFAOYSA-N
MW455.48 g/mol
LogP1.86
Rot. Bonds8

About N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide

N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide (PubChem CID 46653541) has the molecular formula C20H23F2N3O5S and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide
PubChem CID46653541
Molecular FormulaC20H23F2N3O5S
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC NameN-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C20H23F2N3O5S/c1-12-5-4-6-18(13(12)2)30-14(3)20(27)25-24-19(26)9-10-23-31(28,29)15-7-8-16(21)17(22)11-15/h4-8,11,14,23H,9-10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyRWWNATWRXHYSRR-UHFFFAOYSA-N
XLogP1.86
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 51.86
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-bromo-N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55352003
3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 55913791
N-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 55352046
N'-[2-(2,3-dimethylphenoxy)propanoyl]pentanehydrazide
CID 43004014
N'-[2-(2,3-dimethylphenoxy)propanoyl]hexanehydrazide
CID 43008320
3,4-difluoro-N-[3-oxo-3-[2-(4-propan-2-yloxybenzoyl)hydrazinyl]propyl]benzenesulfonamide
CID 24539260
3-[(3,4-difluorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 24539448
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 42887837
3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 47101515
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,6-difluorobenzohydrazide
CID 43008416
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 55376345
3,4-difluoro-N-[3-[2-(2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 27698576

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide (CID 46653541) is N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide is Cc1cccc(OC(C)C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)c1C.
What is the InChIKey of N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is RWWNATWRXHYSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O5S/c1-12-5-4-6-18(13(12)2)30-14(3)20(27)25-24-19(26)9-10-23-31(28,29)15-7-8-16(21)17(22)11-15/h4-8,11,14,23H,9-10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide?
N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 455.48 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 46653541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).