2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

C20H24FN3O5S2 — CID 55333434

IUPAC2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)COc1cccc(C)c1
InChIInChI=1S/C20H24FN3O5S2/c1-14-6-5-7-15(12-14)29-13-19(25)22-23-20(26)17(10-11-30-2)24-31(27,28)18-9-4-3-8-16(18)21/h3-9,12,17,24H,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRXJKWTWPKZWKCF-UHFFFAOYSA-N
MW469.56 g/mol
LogP1.76
Rot. Bonds10

About 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 55333434) has the molecular formula C20H24FN3O5S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID55333434
Molecular FormulaC20H24FN3O5S2
Molecular Weight469.56 g/mol
Exact Mass469.11
IUPAC Name2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)COc1cccc(C)c1
InChIInChI=1S/C20H24FN3O5S2/c1-14-6-5-7-15(12-14)29-13-19(25)22-23-20(26)17(10-11-30-2)24-31(27,28)18-9-4-3-8-16(18)21/h3-9,12,17,24H,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRXJKWTWPKZWKCF-UHFFFAOYSA-N
XLogP1.76
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 55653859
N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55724599
2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 24687371
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 26873336
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
2-[(2-fluorophenyl)sulfonylamino]-N-[(6-methoxynaphthalen-2-yl)methyl]-4-methylsulfanylbutanamide
CID 24598971
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 55335123
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55340951
2-[(2-fluorophenyl)sulfonylamino]-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-methylsulfanylbutanamide
CID 55977067
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 42906188
2-[(2-fluorophenyl)sulfonylamino]-N-[(3-methoxy-4-propoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 55638144

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (CID 55333434) is 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)COc1cccc(C)c1.
What is the InChIKey of 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is RXJKWTWPKZWKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S2/c1-14-6-5-7-15(12-14)29-13-19(25)22-23-20(26)17(10-11-30-2)24-31(27,28)18-9-4-3-8-16(18)21/h3-9,12,17,24H,10-11,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 469.56 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55333434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).