(4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate

C21H19NO7S — CID 1242715

IUPAC(4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(=O)oc2ccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc12
InChIInChI=1S/C21H19NO7S/c1-14-11-20(23)29-19-6-5-16(13-18(14)19)28-21(24)15-3-2-4-17(12-15)30(25,26)22-7-9-27-10-8-22/h2-6,11-13H,7-10H2,1H3
InChIKeyPDWAUIJCQOAYQR-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.34
Rot. Bonds4

About (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate

(4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1242715) has the molecular formula C21H19NO7S and a molecular weight of 429.45 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate
PubChem CID1242715
Molecular FormulaC21H19NO7S
Molecular Weight429.45 g/mol
Exact Mass429.09
IUPAC Name(4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(=O)oc2ccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc12
InChIInChI=1S/C21H19NO7S/c1-14-11-20(23)29-19-6-5-16(13-18(14)19)28-21(24)15-3-2-4-17(12-15)30(25,26)22-7-9-27-10-8-22/h2-6,11-13H,7-10H2,1H3
InChIKeyPDWAUIJCQOAYQR-UHFFFAOYSA-N
XLogP2.34
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate (CID 1242715) is (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate is Cc1cc(=O)oc2ccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc12.
What is the InChIKey of (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PDWAUIJCQOAYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7S/c1-14-11-20(23)29-19-6-5-16(13-18(14)19)28-21(24)15-3-2-4-17(12-15)30(25,26)22-7-9-27-10-8-22/h2-6,11-13H,7-10H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate?
(4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 429.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-6-yl) 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1242715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).