(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate

C21H23NO7S2 — CID 24581006

IUPAC(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c1C(C)CC2=O
InChIInChI=1S/C21H23NO7S2/c1-14-3-8-19(21-18(23)13-15(2)20(14)21)29-31(26,27)17-6-4-16(5-7-17)30(24,25)22-9-11-28-12-10-22/h3-8,15H,9-13H2,1-2H3
InChIKeyLHNMNQPWAULJDF-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.47
Rot. Bonds5

About (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate

(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate (PubChem CID 24581006) has the molecular formula C21H23NO7S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate
PubChem CID24581006
Molecular FormulaC21H23NO7S2
Molecular Weight465.55 g/mol
Exact Mass465.09
IUPAC Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c1C(C)CC2=O
InChIInChI=1S/C21H23NO7S2/c1-14-3-8-19(21-18(23)13-15(2)20(14)21)29-31(26,27)17-6-4-16(5-7-17)30(24,25)22-9-11-28-12-10-22/h3-8,15H,9-13H2,1-2H3
InChIKeyLHNMNQPWAULJDF-UHFFFAOYSA-N
XLogP2.47
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate
CID 24580990
[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate
CID 32955623
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate
CID 32737743
(2-methyl-5-morpholin-4-ylsulfonylphenoxy)boronic acid
CID 142772199
3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
CID 47015857
(3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
CID 31781453
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide
CID 42927570
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4-(benzenesulfonyl)morpholine;ethane
CID 143200179

Frequently Asked Questions

What is the IUPAC name of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate?
The IUPAC name of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate (CID 24581006) is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate.
What is the SMILES notation for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate?
The canonical SMILES for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c1C(C)CC2=O.
What is the InChIKey of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate?
The InChIKey is LHNMNQPWAULJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S2/c1-14-3-8-19(21-18(23)13-15(2)20(14)21)29-31(26,27)17-6-4-16(5-7-17)30(24,25)22-9-11-28-12-10-22/h3-8,15H,9-13H2,1-2H3.
What are the key properties of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate?
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate has a molecular weight of 465.55 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate is sourced from PubChem (CID 24581006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).