4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one

C21H21NO6S — CID 1301021

IUPAC4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12
InChIInChI=1S/C21H21NO6S/c1-15-12-21(23)28-20-13-17(4-7-19(15)20)27-14-16-2-5-18(6-3-16)29(24,25)22-8-10-26-11-9-22/h2-7,12-13H,8-11,14H2,1H3
InChIKeyHNVKGSYCHWBONS-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.70
Rot. Bonds5

About 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one

4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one (PubChem CID 1301021) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one
PubChem CID1301021
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12
InChIInChI=1S/C21H21NO6S/c1-15-12-21(23)28-20-13-17(4-7-19(15)20)27-14-16-2-5-18(6-3-16)29(24,25)22-8-10-26-11-9-22/h2-7,12-13H,8-11,14H2,1H3
InChIKeyHNVKGSYCHWBONS-UHFFFAOYSA-N
XLogP2.70
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
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 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one (CID 1301021) is 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12.
What is the InChIKey of 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one?
The InChIKey is HNVKGSYCHWBONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-15-12-21(23)28-20-13-17(4-7-19(15)20)27-14-16-2-5-18(6-3-16)29(24,25)22-8-10-26-11-9-22/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one?
4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one has a molecular weight of 415.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]chromen-2-one is sourced from PubChem (CID 1301021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).