N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide

C24H20ClNO5S — CID 16571878

IUPACN-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(NCCCCOc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C24H20ClNO5S/c25-17-8-10-18(11-9-17)31-14-4-3-13-26-24(28)16-7-12-20-22(15-16)32(29,30)21-6-2-1-5-19(21)23(20)27/h1-2,5-12,15H,3-4,13-14H2,(H,26,28)
InChIKeyDOIATJLIRBAVGQ-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.31
Rot. Bonds7

About N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide

N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 16571878) has the molecular formula C24H20ClNO5S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID16571878
Molecular FormulaC24H20ClNO5S
Molecular Weight469.95 g/mol
Exact Mass469.08
IUPAC NameN-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(NCCCCOc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C24H20ClNO5S/c25-17-8-10-18(11-9-17)31-14-4-3-13-26-24(28)16-7-12-20-22(15-16)32(29,30)21-6-2-1-5-19(21)23(20)27/h1-2,5-12,15H,3-4,13-14H2,(H,26,28)
InChIKeyDOIATJLIRBAVGQ-UHFFFAOYSA-N
XLogP4.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 31676926
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 112842476
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7689836
N-[4-(4-chlorophenoxy)butyl]-3-iodobenzamide
CID 16567606
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate
CID 2308596
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 7697607

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide (CID 16571878) is N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide is O=C(NCCCCOc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is DOIATJLIRBAVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO5S/c25-17-8-10-18(11-9-17)31-14-4-3-13-26-24(28)16-7-12-20-22(15-16)32(29,30)21-6-2-1-5-19(21)23(20)27/h1-2,5-12,15H,3-4,13-14H2,(H,26,28).
What are the key properties of N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide?
N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 469.95 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 16571878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).