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

C18H17NO4S — CID 8874377

IUPACN-butyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO4S/c1-2-3-10-19-18(21)12-8-9-14-16(11-12)24(22,23)15-7-5-4-6-13(15)17(14)20/h4-9,11H,2-3,10H2,1H3,(H,19,21)
InChIKeyCSNMCUQEONHGOH-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.59
Rot. Bonds4

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

N-butyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 8874377) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is N-butyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-butyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID8874377
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC NameN-butyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO4S/c1-2-3-10-19-18(21)12-8-9-14-16(11-12)24(22,23)15-7-5-4-6-13(15)17(14)20/h4-9,11H,2-3,10H2,1H3,(H,19,21)
InChIKeyCSNMCUQEONHGOH-UHFFFAOYSA-N
XLogP2.59
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.59
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

9-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide
CID 390891
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 16392850
N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 24677546
2-Methylsulfanyl-N-{2-[4-(piperidine-1-sulfonyl)-phenyl]-ethyl}-benzamide
CID 1072632
N-(2-phenylethyl)-3-(piperidin-1-ylsulfonyl)benzamide
CID 1262340
Cambridge id 5344930
CID 1379044
7-Isopropyl-9,10,10-trioxo-9,10-dihydro-10lambda*6*-thioxanthene-3-carboxylic acid methylamide
CID 10736152
9-Oxo-9H-thioxanthene-3-carboxylic acid methylamide
CID 10849579
N-Methyl-9-oxothioxanthene-3-carboxamide 10,10-dioxide
CID 11722381
5-(decahydroisoquinoline-2-carbonyl)-N-isobutyl-2-methylbenzenesulfonamide
CID 25004979
N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide
CID 172994619
N-cyclohexyl-4-methyl-3-(piperidine-1-sulfonyl)benzamide
CID 1068516

Frequently Asked Questions

What is the IUPAC name of N-butyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-butyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 8874377) is N-butyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-butyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-butyl-9,10,10-trioxothioxanthene-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-butyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is CSNMCUQEONHGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-2-3-10-19-18(21)12-8-9-14-16(11-12)24(22,23)15-7-5-4-6-13(15)17(14)20/h4-9,11H,2-3,10H2,1H3,(H,19,21).
What are the key properties of N-butyl-9,10,10-trioxothioxanthene-3-carboxamide?
N-butyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 343.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 8874377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).