(4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C22H25NO6S — CID 2715851

IUPAC(4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H25NO6S/c1-16-6-9-19(14-20(16)30(26,27)23-12-4-3-5-13-23)22(25)29-15-17-7-10-18(11-8-17)21(24)28-2/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyMLKVKEWGIVOMCB-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.31
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

(4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2715851) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2715851
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H25NO6S/c1-16-6-9-19(14-20(16)30(26,27)23-12-4-3-5-13-23)22(25)29-15-17-7-10-18(11-8-17)21(24)28-2/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyMLKVKEWGIVOMCB-UHFFFAOYSA-N
XLogP3.31
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2715851) is (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is COC(=O)c1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is MLKVKEWGIVOMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-16-6-9-19(14-20(16)30(26,27)23-12-4-3-5-13-23)22(25)29-15-17-7-10-18(11-8-17)21(24)28-2/h6-11,14H,3-5,12-13,15H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
(4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 431.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2715851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).