4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide

C22H18ClNO2S2 — CID 71258516

IUPAC4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC=C1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO2S2/c23-16-11-13-17(14-12-16)28(25,26)24-15-5-8-18-19-6-1-3-9-21(19)27-22-10-4-2-7-20(18)22/h1-4,6-14,24H,5,15H2
InChIKeyVKYASNSABMYTEG-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.60
Rot. Bonds5

About 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide

4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide (PubChem CID 71258516) has the molecular formula C22H18ClNO2S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide
PubChem CID71258516
Molecular FormulaC22H18ClNO2S2
Molecular Weight427.98 g/mol
Exact Mass427.05
IUPAC Name4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC=C1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO2S2/c23-16-11-13-17(14-12-16)28(25,26)24-15-5-8-18-19-6-1-3-9-21(19)27-22-10-4-2-7-20(18)22/h1-4,6-14,24H,5,15H2
InChIKeyVKYASNSABMYTEG-UHFFFAOYSA-N
XLogP5.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride
CID 158961805
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
N-(2-amino-2-methylpropyl)-4-chlorobenzenesulfonamide;hydrochloride
CID 119988011
2-[(4-chlorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 4122196
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
4-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 107849052
4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 2492101
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574022
4-chloro-N-(6-hydrazinyl-6-oxohexyl)benzenesulfonamide
CID 70623191
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
CID 174293454
4-chloro-N-[3-(2,3-dihydro-1H-inden-2-yl)propyl]benzenesulfonamide
CID 18921501

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide (CID 71258516) is 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide is O=S(=O)(NCCC=C1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide?
The InChIKey is VKYASNSABMYTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2S2/c23-16-11-13-17(14-12-16)28(25,26)24-15-5-8-18-19-6-1-3-9-21(19)27-22-10-4-2-7-20(18)22/h1-4,6-14,24H,5,15H2.
What are the key properties of 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide?
4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide has a molecular weight of 427.98 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide is sourced from PubChem (CID 71258516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).