(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C27H25NO6S — CID 3503609

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C27H25NO6S/c1-18-9-11-21(35(31,32)28-13-5-2-6-14-28)16-23(18)27(30)33-17-20-15-25(29)34-24-12-10-19-7-3-4-8-22(19)26(20)24/h3-4,7-12,15-16H,2,5-6,13-14,17H2,1H3
InChIKeyJHFFHJUVBOITHS-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.79
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 3503609) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID3503609
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C27H25NO6S/c1-18-9-11-21(35(31,32)28-13-5-2-6-14-28)16-23(18)27(30)33-17-20-15-25(29)34-24-12-10-19-7-3-4-8-22(19)26(20)24/h3-4,7-12,15-16H,2,5-6,13-14,17H2,1H3
InChIKeyJHFFHJUVBOITHS-UHFFFAOYSA-N
XLogP4.79
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2116758
(3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628448
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
(3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679378
(3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 4008588
(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4544563
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2638210
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 31851924
(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602511
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 3503609) is (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is JHFFHJUVBOITHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-18-9-11-21(35(31,32)28-13-5-2-6-14-28)16-23(18)27(30)33-17-20-15-25(29)34-24-12-10-19-7-3-4-8-22(19)26(20)24/h3-4,7-12,15-16H,2,5-6,13-14,17H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 491.57 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3503609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).