4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride

C32H46FN3O4S2 — CID 4078584

IUPAC4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccccc2)n(C)c2ccc(S(=O)(=O)F)cc12
InChIInChI=1S/C32H46FN3O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-41(37,38)35-34-30-26-32(27-20-17-16-18-21-27)36(2)31-23-22-28(25-29(30)31)42(33,39)40/h16-18,20-23,25-26,35H,3-15,19,24H2,1-2H3
InChIKeyBQSINIVUEUZEMC-UHFFFAOYSA-N
MW619.87 g/mol
LogP7.72
Rot. Bonds19

About 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride

4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride (PubChem CID 4078584) has the molecular formula C32H46FN3O4S2 and a molecular weight of 619.87 g/mol. Its IUPAC name is 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride.

Molecular Properties

Compound Name4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride
PubChem CID4078584
Molecular FormulaC32H46FN3O4S2
Molecular Weight619.87 g/mol
Exact Mass619.29
IUPAC Name4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccccc2)n(C)c2ccc(S(=O)(=O)F)cc12
InChIInChI=1S/C32H46FN3O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-41(37,38)35-34-30-26-32(27-20-17-16-18-21-27)36(2)31-23-22-28(25-29(30)31)42(33,39)40/h16-18,20-23,25-26,35H,3-15,19,24H2,1-2H3
InChIKeyBQSINIVUEUZEMC-UHFFFAOYSA-N
XLogP7.72
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.87
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride?
The IUPAC name of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride (CID 4078584) is 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride.
What is the SMILES notation for 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride?
The canonical SMILES for 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride is CCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccccc2)n(C)c2ccc(S(=O)(=O)F)cc12.
What is the InChIKey of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride?
The InChIKey is BQSINIVUEUZEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FN3O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-41(37,38)35-34-30-26-32(27-20-17-16-18-21-27)36(2)31-23-22-28(25-29(30)31)42(33,39)40/h16-18,20-23,25-26,35H,3-15,19,24H2,1-2H3.
What are the key properties of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride?
4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride has a molecular weight of 619.87 g/mol, XLogP of 7.72, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride is sourced from PubChem (CID 4078584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).