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

C22H21NO6S — CID 55326624

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C22H21NO6S/c1-14(23-30(26,27)18-8-3-2-4-9-18)22(25)28-13-17-12-21(24)29-20-11-16-7-5-6-15(16)10-19(17)20/h2-4,8-12,14,23H,5-7,13H2,1H3
InChIKeyUBSDGPZEWNYVQK-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.69
Rot. Bonds6

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

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate (PubChem CID 55326624) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
PubChem CID55326624
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C22H21NO6S/c1-14(23-30(26,27)18-8-3-2-4-9-18)22(25)28-13-17-12-21(24)29-20-11-16-7-5-6-15(16)10-19(17)20/h2-4,8-12,14,23H,5-7,13H2,1H3
InChIKeyUBSDGPZEWNYVQK-UHFFFAOYSA-N
XLogP2.69
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2479816
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55928632
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947
(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 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 4804318
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29193997
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359198

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate (CID 55326624) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate is CC(NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate?
The InChIKey is UBSDGPZEWNYVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-14(23-30(26,27)18-8-3-2-4-9-18)22(25)28-13-17-12-21(24)29-20-11-16-7-5-6-15(16)10-19(17)20/h2-4,8-12,14,23H,5-7,13H2,1H3.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate has a molecular weight of 427.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55326624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).