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

C20H23NO4S — CID 2510970

IUPAC(4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-8-10-17(11-9-16)15-25-20(22)18-6-5-7-19(14-18)26(23,24)21-12-3-2-4-13-21/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyMIJGXOWSSURCDI-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.53
Rot. Bonds5

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

(4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2510970) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2510970
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-8-10-17(11-9-16)15-25-20(22)18-6-5-7-19(14-18)26(23,24)21-12-3-2-4-13-21/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyMIJGXOWSSURCDI-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

1-(4-Trifluoromethylphenylacetyl)-4-(3-methoxycarbonyl-5-trifluoromethyl-phenylsulfonyl)piperazine
CID 24945235
4-Methyl-3-(morpholine-4-sulfonyl)benzoic acid
CID 767897
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
(2-Cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640668
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
1-(4-(Ethoxycarbonyl)benzenesulfonyl)piperidine-4-carboxylic acid
CID 2405280
4-(4-Cyclohex-3-enylmethyl-piperazine-1-sulfonyl)-benzoic acid ethyl ester
CID 647403
4-(Azepane-1-sulfonyl)-benzoic acid methyl ester
CID 648590

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate (CID 2510970) is (4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is MIJGXOWSSURCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-16-8-10-17(11-9-16)15-25-20(22)18-6-5-7-19(14-18)26(23,24)21-12-3-2-4-13-21/h5-11,14H,2-4,12-13,15H2,1H3.
What are the key properties of (4-methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
(4-methylphenyl)methyl 3-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 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2510970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).