N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide

C17H18F2N2O3S2 — CID 86889729

IUPACN'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide
SMILESO=C(CCCSc1ccccc1)NNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H18F2N2O3S2/c18-17(19)26(23,24)15-10-8-13(9-11-15)20-21-16(22)7-4-12-25-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,20H,4,7,12H2,(H,21,22)
InChIKeyALJGDJFVLUBNEO-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.70
Rot. Bonds9

About N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide

N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide (PubChem CID 86889729) has the molecular formula C17H18F2N2O3S2 and a molecular weight of 400.47 g/mol. Its IUPAC name is N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide.

Molecular Properties

Compound NameN'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide
PubChem CID86889729
Molecular FormulaC17H18F2N2O3S2
Molecular Weight400.47 g/mol
Exact Mass400.07
IUPAC NameN'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide
SMILESO=C(CCCSc1ccccc1)NNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H18F2N2O3S2/c18-17(19)26(23,24)15-10-8-13(9-11-15)20-21-16(22)7-4-12-25-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,20H,4,7,12H2,(H,21,22)
InChIKeyALJGDJFVLUBNEO-UHFFFAOYSA-N
XLogP3.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenylsulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 12954886
N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769
N-[4-(diethylsulfamoyl)phenyl]-4-phenylsulfanylbutanamide
CID 18075261
3-(4-fluorophenyl)sulfanyl-N'-phenylpropanehydrazide
CID 102604414
3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 62230790
1-N',8-N'-diphenyloctanedihydrazide
CID 14872757
2-(2-bromophenyl)sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 42041858
N-(3-hydroxyphenyl)-4-phenylsulfanylbutanamide
CID 129189701
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193
N-[4-(difluoromethylsulfonyl)phenyl]-2-(1,2-diphenylethylamino)acetamide
CID 55469182
N-[3-(dimethylsulfamoyl)phenyl]-4-phenylsulfanylbutanamide
CID 4780433

Frequently Asked Questions

What is the IUPAC name of N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide?
The IUPAC name of N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide (CID 86889729) is N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide.
What is the SMILES notation for N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide?
The canonical SMILES for N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide is O=C(CCCSc1ccccc1)NNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide?
The InChIKey is ALJGDJFVLUBNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3S2/c18-17(19)26(23,24)15-10-8-13(9-11-15)20-21-16(22)7-4-12-25-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,20H,4,7,12H2,(H,21,22).
What are the key properties of N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide?
N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide has a molecular weight of 400.47 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(difluoromethylsulfonyl)phenyl]-4-phenylsulfanylbutanehydrazide is sourced from PubChem (CID 86889729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).