N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide

C21H21NO4S — CID 172880571

IUPACN-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide
SMILESCC1CCCCC1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4S/c1-13-6-2-5-9-19(13)22-27(25,26)14-10-11-17-18(12-14)21(24)16-8-4-3-7-15(16)20(17)23/h3-4,7-8,10-13,19,22H,2,5-6,9H2,1H3
InChIKeyAVJWFEGUMLYRSO-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.32
Rot. Bonds3

About N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide

N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide (PubChem CID 172880571) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide
PubChem CID172880571
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC NameN-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide
SMILESCC1CCCCC1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4S/c1-13-6-2-5-9-19(13)22-27(25,26)14-10-11-17-18(12-14)21(24)16-8-4-3-7-15(16)20(17)23/h3-4,7-8,10-13,19,22H,2,5-6,9H2,1H3
InChIKeyAVJWFEGUMLYRSO-UHFFFAOYSA-N
XLogP3.32
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 1256393
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
4-fluoro-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 801295
4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride
CID 114958130
3-bromo-4-chloro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 106612264
3,4-diethoxy-N-(2-methylcyclohexyl)benzenesulfonamide
CID 50876225
N-(2-methylcyclohexyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 25044263
4-fluoro-3-methoxy-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 7389210
N-(2-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
CID 126457755
3-amino-4-chloro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 63277688
N-(2-methylcyclohexyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 43119924
2-fluoro-5-[(2-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43081703

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide?
The IUPAC name of N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide (CID 172880571) is N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide?
The canonical SMILES for N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide is CC1CCCCC1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide?
The InChIKey is AVJWFEGUMLYRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-6-2-5-9-19(13)22-27(25,26)14-10-11-17-18(12-14)21(24)16-8-4-3-7-15(16)20(17)23/h3-4,7-8,10-13,19,22H,2,5-6,9H2,1H3.
What are the key properties of N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide?
N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide has a molecular weight of 383.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide is sourced from PubChem (CID 172880571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).