(4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate

C20H23NO4S — CID 7806888

IUPAC(4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-9-11-17(12-10-16)15-25-20(22)18-7-3-4-8-19(18)26(23,24)21-13-5-2-6-14-21/h3-4,7-12H,2,5-6,13-15H2,1H3
InChIKeySTJWYIPLRWPJAD-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.53
Rot. Bonds5

About (4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate

(4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate (PubChem CID 7806888) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
PubChem CID7806888
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-9-11-17(12-10-16)15-25-20(22)18-7-3-4-8-19(18)26(23,24)21-13-5-2-6-14-21/h3-4,7-12H,2,5-6,13-15H2,1H3
InChIKeySTJWYIPLRWPJAD-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-Methyl-3-(morpholine-4-sulfonyl)benzoic acid
CID 767897
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
3-benzoyl-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-methylbenzoate
CID 1303196
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
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
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
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate (CID 7806888) is (4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate is Cc1ccc(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate?
The InChIKey is STJWYIPLRWPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-16-9-11-17(12-10-16)15-25-20(22)18-7-3-4-8-19(18)26(23,24)21-13-5-2-6-14-21/h3-4,7-12H,2,5-6,13-15H2,1H3.
What are the key properties of (4-methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate?
(4-methylphenyl)methyl 2-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 2-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7806888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).