(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C21H18FNO7S — CID 2515853

IUPAC(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)ccc12
InChIInChI=1S/C21H18FNO7S/c1-13-10-20(24)30-19-11-14(2-4-16(13)19)29-21(25)17-12-15(3-5-18(17)22)31(26,27)23-6-8-28-9-7-23/h2-5,10-12H,6-9H2,1H3
InChIKeyBBADOSKHQBMLCW-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.48
Rot. Bonds4

About (4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2515853) has the molecular formula C21H18FNO7S and a molecular weight of 447.44 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2515853
Molecular FormulaC21H18FNO7S
Molecular Weight447.44 g/mol
Exact Mass447.08
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)ccc12
InChIInChI=1S/C21H18FNO7S/c1-13-10-20(24)30-19-11-14(2-4-16(13)19)29-21(25)17-12-15(3-5-18(17)22)31(26,27)23-6-8-28-9-7-23/h2-5,10-12H,6-9H2,1H3
InChIKeyBBADOSKHQBMLCW-UHFFFAOYSA-N
XLogP2.48
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.48
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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Related Compounds

(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 52647847
1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 8766449
(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate
CID 2478012
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 26639783
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7913061
(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 5163874
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
[2-(ethylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530482
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4061850

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 2515853) is (4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is Cc1cc(=O)oc2cc(OC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BBADOSKHQBMLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO7S/c1-13-10-20(24)30-19-11-14(2-4-16(13)19)29-21(25)17-12-15(3-5-18(17)22)31(26,27)23-6-8-28-9-7-23/h2-5,10-12H,6-9H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 447.44 g/mol, XLogP of 2.48, 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-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2515853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).