(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C20H22ClNO4S — CID 2673663

IUPAC(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C20H22ClNO4S/c1-14-6-9-17(21)18(12-14)26-20(23)16-8-7-15(2)19(13-16)27(24,25)22-10-4-3-5-11-22/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyUMMSBXKASGQTBK-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.35
Rot. Bonds4

About (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2673663) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2673663
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C20H22ClNO4S/c1-14-6-9-17(21)18(12-14)26-20(23)16-8-7-15(2)19(13-16)27(24,25)22-10-4-3-5-11-22/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyUMMSBXKASGQTBK-UHFFFAOYSA-N
XLogP4.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.35
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

(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16548658
(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8928403
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2673628
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 7749830
N-(2-methoxy-5-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2684884
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105
(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3476440

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2673663) is (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(Cl)c(OC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UMMSBXKASGQTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-14-6-9-17(21)18(12-14)26-20(23)16-8-7-15(2)19(13-16)27(24,25)22-10-4-3-5-11-22/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 407.92 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2673663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).