2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid

C17H19N3O3S — CID 172975180

IUPAC2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid
SMILESC/N=C(/C/C=N/Nc1ccc(C)c(S(=O)(=O)O)c1)c1ccccc1
InChIInChI=1S/C17H19N3O3S/c1-13-8-9-15(12-17(13)24(21,22)23)20-19-11-10-16(18-2)14-6-4-3-5-7-14/h3-9,11-12,20H,10H2,1-2H3,(H,21,22,23)/b18-16-,19-11+
InChIKeyUBLMFNKEZXENNF-AWNOKJFKSA-N
MW345.42 g/mol
LogP3.15
Rot. Bonds6

About 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid

2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid (PubChem CID 172975180) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid
PubChem CID172975180
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid
SMILESC/N=C(/C/C=N/Nc1ccc(C)c(S(=O)(=O)O)c1)c1ccccc1
InChIInChI=1S/C17H19N3O3S/c1-13-8-9-15(12-17(13)24(21,22)23)20-19-11-10-16(18-2)14-6-4-3-5-7-14/h3-9,11-12,20H,10H2,1-2H3,(H,21,22,23)/b18-16-,19-11+
InChIKeyUBLMFNKEZXENNF-AWNOKJFKSA-N
XLogP3.15
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2Z)-2-[(2Z)-2-hydroxyimino-1-phenylpropylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2E)-2-hydroxyimino-1-phenylpropylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 177467172
disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 170844443
5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid
CID 18716024
3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid
CID 88896863
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
2-methylbenzenesulfonic acid
CID 6925
N-[3-(dimethylsulfamoyl)-4-methylphenyl]benzamide
CID 17397410
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid?
The IUPAC name of 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid (CID 172975180) is 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid is C/N=C(/C/C=N/Nc1ccc(C)c(S(=O)(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid?
The InChIKey is UBLMFNKEZXENNF-AWNOKJFKSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-13-8-9-15(12-17(13)24(21,22)23)20-19-11-10-16(18-2)14-6-4-3-5-7-14/h3-9,11-12,20H,10H2,1-2H3,(H,21,22,23)/b18-16-,19-11+.
What are the key properties of 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid?
2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid has a molecular weight of 345.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2E)-2-(3-methylimino-3-phenylpropylidene)hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 172975180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).