N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide

C20H21NO4S — CID 8886288

IUPACN-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCCCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H21NO4S/c1-2-3-4-7-12-21-20(23)14-10-11-16-18(13-14)26(24,25)17-9-6-5-8-15(17)19(16)22/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,23)
InChIKeyYGDICMZSRNPXCI-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.37
Rot. Bonds6

About N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide

N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 8886288) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID8886288
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC NameN-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCCCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H21NO4S/c1-2-3-4-7-12-21-20(23)14-10-11-16-18(13-14)26(24,25)17-9-6-5-8-15(17)19(16)22/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,23)
InChIKeyYGDICMZSRNPXCI-UHFFFAOYSA-N
XLogP3.37
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 112842476
N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 16571878
N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7689836
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 42907256
N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 7697607
dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
CID 2375617
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387
N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 8839695
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099

Frequently Asked Questions

What is the IUPAC name of N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 8886288) is N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide is CCCCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is YGDICMZSRNPXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-2-3-4-7-12-21-20(23)14-10-11-16-18(13-14)26(24,25)17-9-6-5-8-15(17)19(16)22/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,23).
What are the key properties of N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide?
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 8886288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).