(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate

C22H21NO6S — CID 2478012

IUPAC(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)ccc12
InChIInChI=1S/C22H21NO6S/c1-15-12-21(24)29-20-14-17(8-9-19(15)20)28-22(25)16-6-5-7-18(13-16)30(26,27)23-10-3-2-4-11-23/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyKPIDWWYBUILKRF-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.50
Rot. Bonds4

About (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate

(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2478012) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2478012
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)ccc12
InChIInChI=1S/C22H21NO6S/c1-15-12-21(24)29-20-14-17(8-9-19(15)20)28-22(25)16-6-5-7-18(13-16)30(26,27)23-10-3-2-4-11-23/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyKPIDWWYBUILKRF-UHFFFAOYSA-N
XLogP3.50
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2515853
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4061850
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 4673261
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16547871
(4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 9097836
(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 9097193

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate (CID 2478012) is (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate is Cc1cc(=O)oc2cc(OC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KPIDWWYBUILKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-15-12-21(24)29-20-14-17(8-9-19(15)20)28-22(25)16-6-5-7-18(13-16)30(26,27)23-10-3-2-4-11-23/h5-9,12-14H,2-4,10-11H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate?
(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 427.48 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2478012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).