phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C19H21NO4S — CID 2668435

IUPACphenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H21NO4S/c1-15-10-11-16(19(21)24-17-8-4-2-5-9-17)14-18(15)25(22,23)20-12-6-3-7-13-20/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3
InChIKeySAVGRNHAYSQAKG-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.39
Rot. Bonds4

About phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2668435) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namephenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2668435
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namephenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H21NO4S/c1-15-10-11-16(19(21)24-17-8-4-2-5-9-17)14-18(15)25(22,23)20-12-6-3-7-13-20/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3
InChIKeySAVGRNHAYSQAKG-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2673663
(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16548658
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2677401
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46824272
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
[2-(N-ethylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568523
2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528571
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1070097

Frequently Asked Questions

What is the IUPAC name of phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2668435) is phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is SAVGRNHAYSQAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-15-10-11-16(19(21)24-17-8-4-2-5-9-17)14-18(15)25(22,23)20-12-6-3-7-13-20/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3.
What are the key properties of phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 359.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2668435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).