(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C23H27NO6S — CID 2636169

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C23H27NO6S/c1-16-7-9-20(31(27,28)24-11-5-4-6-12-24)14-21(16)23(26)30-15-19-13-18(17(2)25)8-10-22(19)29-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3
InChIKeyWURJZDSUTRTSIC-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.74
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2636169) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2636169
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C23H27NO6S/c1-16-7-9-20(31(27,28)24-11-5-4-6-12-24)14-21(16)23(26)30-15-19-13-18(17(2)25)8-10-22(19)29-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3
InChIKeyWURJZDSUTRTSIC-UHFFFAOYSA-N
XLogP3.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3513631
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4544563
(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 42983563
(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7854708
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636856
(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628454
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 33112136
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573982

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 2636169) is (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is COc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is WURJZDSUTRTSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-16-7-9-20(31(27,28)24-11-5-4-6-12-24)14-21(16)23(26)30-15-19-13-18(17(2)25)8-10-22(19)29-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 445.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2636169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).