N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide

C16H17N3O3S — CID 135666045

IUPACN-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCC(=N\NS(=O)(=O)c1ccc(C)cc1)/C(=N/O)c1ccccc1
InChIInChI=1S/C16H17N3O3S/c1-12-8-10-15(11-9-12)23(21,22)19-17-13(2)16(18-20)14-6-4-3-5-7-14/h3-11,19-20H,1-2H3/b17-13+,18-16-
InChIKeyVTPZLBQJEXJKSO-ARGJOIDYSA-N
MW331.40 g/mol
LogP2.53
Rot. Bonds5

About N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 135666045) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID135666045
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCC(=N\NS(=O)(=O)c1ccc(C)cc1)/C(=N/O)c1ccccc1
InChIInChI=1S/C16H17N3O3S/c1-12-8-10-15(11-9-12)23(21,22)19-17-13(2)16(18-20)14-6-4-3-5-7-14/h3-11,19-20H,1-2H3/b17-13+,18-16-
InChIKeyVTPZLBQJEXJKSO-ARGJOIDYSA-N
XLogP2.53
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
N-[(Z)-[(4E)-3-hydroxyimino-4-[(4-methylphenyl)sulfonylhydrazinylidene]pentan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 136734384
N-[(Z)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]benzenesulfonamide
CID 136656380
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-[(E)-1,2-diphenylethylideneamino]-4-methylbenzenesulfonamide
CID 6370396
N-[(Z)-[(2E)-2-hydroxyimino-1-phenyldecylidene]amino]-4-methylbenzenesulfonamide
CID 135699585
4-methyl-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzenesulfonamide
CID 6383602
4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]benzenesulfonamide
CID 6016881
4-methyl-N-[1-(2-methylphenyl)ethylideneamino]benzenesulfonamide
CID 141470988
N-[(Z)-3-oxobutan-2-ylideneamino]benzenesulfonamide
CID 6371801
N-[(E)-1-(benzenesulfonyl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 137357878

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide (CID 135666045) is N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide is CC(=N\NS(=O)(=O)c1ccc(C)cc1)/C(=N/O)c1ccccc1.
What is the InChIKey of N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is VTPZLBQJEXJKSO-ARGJOIDYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-12-8-10-15(11-9-12)23(21,22)19-17-13(2)16(18-20)14-6-4-3-5-7-14/h3-11,19-20H,1-2H3/b17-13+,18-16-.
What are the key properties of N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 331.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135666045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).