(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C25H25NO7S — CID 42902801

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C25H25NO7S/c27-24-13-19(22-11-17-3-1-4-18(17)12-23(22)33-24)15-32-25(28)16-6-8-21(9-7-16)34(29,30)26-14-20-5-2-10-31-20/h6-9,11-13,20,26H,1-5,10,14-15H2
InChIKeyOQKORBSNENCYGA-UHFFFAOYSA-N
MW483.54 g/mol
LogP3.10
Rot. Bonds7

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42902801) has the molecular formula C25H25NO7S and a molecular weight of 483.54 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42902801
Molecular FormulaC25H25NO7S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C25H25NO7S/c27-24-13-19(22-11-17-3-1-4-18(17)12-23(22)33-24)15-32-25(28)16-6-8-21(9-7-16)34(29,30)26-14-20-5-2-10-31-20/h6-9,11-13,20,26H,1-5,10,14-15H2
InChIKeyOQKORBSNENCYGA-UHFFFAOYSA-N
XLogP3.10
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475808
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
CID 55326624
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29193997
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46528826
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 30995688
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42902801) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is OQKORBSNENCYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7S/c27-24-13-19(22-11-17-3-1-4-18(17)12-23(22)33-24)15-32-25(28)16-6-8-21(9-7-16)34(29,30)26-14-20-5-2-10-31-20/h6-9,11-13,20,26H,1-5,10,14-15H2.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 483.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42902801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).