N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide

C18H17NO5S — CID 24677546

IUPACN-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCOCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO5S/c1-11(10-24-2)19-18(21)12-7-8-14-16(9-12)25(22,23)15-6-4-3-5-13(15)17(14)20/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyPXPPTYJHQKRKBV-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.83
Rot. Bonds4

About N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 24677546) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID24677546
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC NameN-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCOCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO5S/c1-11(10-24-2)19-18(21)12-7-8-14-16(9-12)25(22,23)15-6-4-3-5-13(15)17(14)20/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyPXPPTYJHQKRKBV-UHFFFAOYSA-N
XLogP1.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-N-[4-(4-morpholinylcarbonyl)benzyl]benzenesulfonamide
CID 984387
4-methyl-3-morpholin-4-ylsulfonyl-N-(4-phenylbutan-2-yl)benzamide
CID 4309860
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 16392850
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
N-(3,3-dimethylbutan-2-yl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 44449070
3-(4-Methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
N-cyclooctyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 2334523
9,10,10-trioxo-N-propan-2-ylthioxanthene-3-carboxamide
CID 2335414
Methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate
CID 2336012
N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2374909

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 24677546) is N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide is COCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is PXPPTYJHQKRKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-11(10-24-2)19-18(21)12-7-8-14-16(9-12)25(22,23)15-6-4-3-5-13(15)17(14)20/h3-9,11H,10H2,1-2H3,(H,19,21).
What are the key properties of N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 24677546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).