(4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid

C17H17N3O5S2 — CID 5384127

IUPAC(4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid
SMILESCn1c(-c2ccccc2)c/c(=N/NS(C)(=O)=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C17H17N3O5S2/c1-20-16-9-8-13(27(23,24)25)10-14(16)15(18-19-26(2,21)22)11-17(20)12-6-4-3-5-7-12/h3-11,19H,1-2H3,(H,23,24,25)/b18-15-
InChIKeyNCTIDJBXOKKDPP-SDXDJHTJSA-N
MW407.47 g/mol
LogP1.46
Rot. Bonds4

About (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid

(4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid (PubChem CID 5384127) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid.

Molecular Properties

Compound Name(4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid
PubChem CID5384127
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name(4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid
SMILESCn1c(-c2ccccc2)c/c(=N/NS(C)(=O)=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C17H17N3O5S2/c1-20-16-9-8-13(27(23,24)25)10-14(16)15(18-19-26(2,21)22)11-17(20)12-6-4-3-5-7-12/h3-11,19H,1-2H3,(H,23,24,25)/b18-15-
InChIKeyNCTIDJBXOKKDPP-SDXDJHTJSA-N
XLogP1.46
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid?
The IUPAC name of (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid (CID 5384127) is (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid.
What is the SMILES notation for (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid?
The canonical SMILES for (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid is Cn1c(-c2ccccc2)c/c(=N/NS(C)(=O)=O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid?
The InChIKey is NCTIDJBXOKKDPP-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-20-16-9-8-13(27(23,24)25)10-14(16)15(18-19-26(2,21)22)11-17(20)12-6-4-3-5-7-12/h3-11,19H,1-2H3,(H,23,24,25)/b18-15-.
What are the key properties of (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid?
(4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid has a molecular weight of 407.47 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-methyl-4-(methylsulfonylhydrazinylidene)-2-phenylquinoline-6-sulfonic acid is sourced from PubChem (CID 5384127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).