(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C20H20ClNO6S — CID 2634024

IUPAC(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H20ClNO6S/c1-27-19(23)14-5-8-16(9-6-14)28-20(24)15-7-10-17(21)18(13-15)29(25,26)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3
InChIKeyYFOCRVZNTVIUEZ-UHFFFAOYSA-N
MW437.90 g/mol
LogP3.52
Rot. Bonds5

About (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate

(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2634024) has the molecular formula C20H20ClNO6S and a molecular weight of 437.90 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2634024
Molecular FormulaC20H20ClNO6S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC Name(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H20ClNO6S/c1-27-19(23)14-5-8-16(9-6-14)28-20(24)15-7-10-17(21)18(13-15)29(25,26)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3
InChIKeyYFOCRVZNTVIUEZ-UHFFFAOYSA-N
XLogP3.52
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3909917
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
CID 30872528
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 2634024) is (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate is COC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is YFOCRVZNTVIUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6S/c1-27-19(23)14-5-8-16(9-6-14)28-20(24)15-7-10-17(21)18(13-15)29(25,26)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 437.90 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2634024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).