N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide

C22H21NO6S — CID 46547829

IUPACN-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C22H21NO6S/c24-21(14-28-17-9-5-15-6-12-22(25)29-20(15)13-17)23-16-7-10-19(11-8-16)30(26,27)18-3-1-2-4-18/h5-13,18H,1-4,14H2,(H,23,24)
InChIKeyUOHIOLKXRPMJTI-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.53
Rot. Bonds6

About N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide

N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide (PubChem CID 46547829) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
PubChem CID46547829
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC NameN-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C22H21NO6S/c24-21(14-28-17-9-5-15-6-12-22(25)29-20(15)13-17)23-16-7-10-19(11-8-16)30(26,27)18-3-1-2-4-18/h5-13,18H,1-4,14H2,(H,23,24)
InChIKeyUOHIOLKXRPMJTI-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide (CID 46547829) is N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide is O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide?
The InChIKey is UOHIOLKXRPMJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c24-21(14-28-17-9-5-15-6-12-22(25)29-20(15)13-17)23-16-7-10-19(11-8-16)30(26,27)18-3-1-2-4-18/h5-13,18H,1-4,14H2,(H,23,24).
What are the key properties of N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide?
N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide has a molecular weight of 427.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 46547829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).