(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C24H25NO7S — CID 29193997

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1
InChIInChI=1S/C24H25NO7S/c1-2-30-19-6-8-20(9-7-19)33(28,29)25-11-10-23(26)31-15-18-14-24(27)32-22-13-17-5-3-4-16(17)12-21(18)22/h6-9,12-14,25H,2-5,10-11,15H2,1H3
InChIKeyHDNHHBXHAIBONN-UHFFFAOYSA-N
MW471.53 g/mol
LogP3.09
Rot. Bonds9

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 29193997) has the molecular formula C24H25NO7S and a molecular weight of 471.53 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID29193997
Molecular FormulaC24H25NO7S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1
InChIInChI=1S/C24H25NO7S/c1-2-30-19-6-8-20(9-7-19)33(28,29)25-11-10-23(26)31-15-18-14-24(27)32-22-13-17-5-3-4-16(17)12-21(18)22/h6-9,12-14,25H,2-5,10-11,15H2,1H3
InChIKeyHDNHHBXHAIBONN-UHFFFAOYSA-N
XLogP3.09
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.09
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

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969357
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate
CID 16512081
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,4,5-triethoxybenzoate
CID 16540849
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42902801
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 30404836
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
CID 55326624
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate
CID 55517902
1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 55884702
(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602511
2,3-dihydro-1H-inden-5-yl 3-[(4-ethylphenyl)sulfonylamino]propanoate
CID 67677254
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 5199971

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 29193997) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is HDNHHBXHAIBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7S/c1-2-30-19-6-8-20(9-7-19)33(28,29)25-11-10-23(26)31-15-18-14-24(27)32-22-13-17-5-3-4-16(17)12-21(18)22/h6-9,12-14,25H,2-5,10-11,15H2,1H3.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 471.53 g/mol, XLogP of 3.09, 9 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 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 29193997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).