(1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one

C16H15ClN2O3S — CID 15047431

IUPAC(1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one
SMILESCc1ccc(N/N=C(\C(=O)CCl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15ClN2O3S/c1-12-7-9-13(10-8-12)18-19-16(15(20)11-17)23(21,22)14-5-3-2-4-6-14/h2-10,18H,11H2,1H3/b19-16+
InChIKeyCCPSBRLDYBRDBE-KNTRCKAVSA-N
MW350.83 g/mol
LogP3.00
Rot. Bonds5

About (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one

(1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one (PubChem CID 15047431) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one.

Molecular Properties

Compound Name(1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one
PubChem CID15047431
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name(1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one
SMILESCc1ccc(N/N=C(\C(=O)CCl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15ClN2O3S/c1-12-7-9-13(10-8-12)18-19-16(15(20)11-17)23(21,22)14-5-3-2-4-6-14/h2-10,18H,11H2,1H3/b19-16+
InChIKeyCCPSBRLDYBRDBE-KNTRCKAVSA-N
XLogP3.00
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-(4-methylphenyl)sulfonyl-2-(phenylhydrazinylidene)acetate
CID 5406299
N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-methylphenyl)hydrazinylidene]propan-2-ylidene]amino]benzamide
CID 46187228
(1Z)-1-(benzenesulfonyl)-1-(phenylhydrazinylidene)propan-2-one
CID 5410527
ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
CID 794239
(2Z)-2-(4-chlorophenyl)sulfonyl-2-[(4-methylphenyl)hydrazinylidene]acetohydrazide
CID 6034461
4-[(2Z)-2-[1-(benzenesulfonyl)-2-hydrazinyl-2-oxoethylidene]hydrazinyl]benzenesulfonamide
CID 21176411
(2E)-2-[(4-aminophenyl)hydrazinylidene]-2-(benzenesulfonyl)-1-phenylethanone
CID 10523762
(2Z)-2-(benzenesulfonyl)-2-[(4-fluorophenyl)hydrazinylidene]acetohydrazide
CID 5407441
(1E)-1-[(2-methoxyphenyl)hydrazinylidene]-1,3-bis-(4-methylphenyl)sulfonylpropan-2-one
CID 5453114
2-(benzenesulfonyl)-2-[(4-methoxyphenyl)hydrazinylidene]-1-naphthalen-1-ylethanone
CID 2753823
2-[(4-bromophenyl)hydrazinylidene]-2-(4-methylphenyl)sulfonylacetaldehyde
CID 2320635
(E)-N-(4-methylphenyl)benzenecarbohydrazonoyl chloride
CID 11207300

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one?
The IUPAC name of (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one (CID 15047431) is (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one.
What is the SMILES notation for (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one?
The canonical SMILES for (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one is Cc1ccc(N/N=C(\C(=O)CCl)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one?
The InChIKey is CCPSBRLDYBRDBE-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-12-7-9-13(10-8-12)18-19-16(15(20)11-17)23(21,22)14-5-3-2-4-6-14/h2-10,18H,11H2,1H3/b19-16+.
What are the key properties of (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one?
(1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one has a molecular weight of 350.83 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one is sourced from PubChem (CID 15047431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).