4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide

C16H17ClN2O2S — CID 5186427

IUPAC4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide
SMILESCC(C)c1ccc(C=NNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-12(2)14-5-3-13(4-6-14)11-18-19-22(20,21)16-9-7-15(17)8-10-16/h3-12,19H,1-2H3
InChIKeyVCIOUUJYQBDRFC-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.78
Rot. Bonds5

About 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide

4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide (PubChem CID 5186427) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide
PubChem CID5186427
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide
SMILESCC(C)c1ccc(C=NNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-12(2)14-5-3-13(4-6-14)11-18-19-22(20,21)16-9-7-15(17)8-10-16/h3-12,19H,1-2H3
InChIKeyVCIOUUJYQBDRFC-UHFFFAOYSA-N
XLogP3.78
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 5431289
4-chloro-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136661321
4-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]benzenesulfonamide
CID 3594304
methyl 4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]benzoate
CID 5009121
N-[(4-chlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 2643147
4-chloro-N-[(Z)-naphthalen-2-ylmethylideneamino]benzenesulfonamide
CID 5414863
5-chloro-2-methoxy-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide
CID 110517051
4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516269
4-chloro-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 110516223
4-chloro-N-(thiophen-3-ylmethylideneamino)benzenesulfonamide
CID 4167006
N-[(E)-(4-chlorophenyl)methylideneamino]-4-[(Z)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]benzenesulfonamide
CID 10502154
4-chloro-N-[(3-fluorophenyl)methylideneamino]benzenesulfonamide
CID 874024

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide (CID 5186427) is 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide is CC(C)c1ccc(C=NNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is VCIOUUJYQBDRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-12(2)14-5-3-13(4-6-14)11-18-19-22(20,21)16-9-7-15(17)8-10-16/h3-12,19H,1-2H3.
What are the key properties of 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide?
4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 336.84 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 5186427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).