(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate

C20H23NO4S — CID 2556899

IUPAC(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-5-7-17(8-6-16)15-25-20(22)18-9-11-19(12-10-18)26(23,24)21-13-3-2-4-14-21/h5-12H,2-4,13-15H2,1H3
InChIKeyPFFZSXFGQZIASI-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.53
Rot. Bonds5

About (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate

(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2556899) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2556899
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-5-7-17(8-6-16)15-25-20(22)18-9-11-19(12-10-18)26(23,24)21-13-3-2-4-14-21/h5-12H,2-4,13-15H2,1H3
InChIKeyPFFZSXFGQZIASI-UHFFFAOYSA-N
XLogP3.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
(5-methyl-1,2-oxazol-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 8937003
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate (CID 2556899) is (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate is Cc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PFFZSXFGQZIASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-16-5-7-17(8-6-16)15-25-20(22)18-9-11-19(12-10-18)26(23,24)21-13-3-2-4-14-21/h5-12H,2-4,13-15H2,1H3.
What are the key properties of (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 373.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2556899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).