(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C24H25NO6S — CID 29376149

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)oc2c1
InChIInChI=1S/C24H25NO6S/c1-16-9-11-25(12-10-16)32(28,29)20-6-4-18(5-7-20)24(27)30-15-19-14-23(26)31-22-13-17(2)3-8-21(19)22/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyKJEVOGRGSLPCPJ-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.88
Rot. Bonds5

About (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 29376149) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID29376149
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)oc2c1
InChIInChI=1S/C24H25NO6S/c1-16-9-11-25(12-10-16)32(28,29)20-6-4-18(5-7-20)24(27)30-15-19-14-23(26)31-22-13-17(2)3-8-21(19)22/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyKJEVOGRGSLPCPJ-UHFFFAOYSA-N
XLogP3.88
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628583
(7-methyl-2-oxochromen-4-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482740
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484224
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557858
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2116758
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
(7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40619686
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 29376149) is (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc2c(COC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is KJEVOGRGSLPCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-16-9-11-25(12-10-16)32(28,29)20-6-4-18(5-7-20)24(27)30-15-19-14-23(26)31-22-13-17(2)3-8-21(19)22/h3-8,13-14,16H,9-12,15H2,1-2H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 455.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 29376149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).