(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C21H24ClNO4S — CID 16546311

IUPAC(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C)c(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C
InChIInChI=1S/C21H24ClNO4S/c1-14-7-8-15(2)20(16(14)3)27-21(24)18-13-17(9-10-19(18)22)28(25,26)23-11-5-4-6-12-23/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyRYYSZDUVJJBLFZ-UHFFFAOYSA-N
MW421.95 g/mol
LogP4.66
Rot. Bonds4

About (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate

(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 16546311) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID16546311
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C)c(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C
InChIInChI=1S/C21H24ClNO4S/c1-14-7-8-15(2)20(16(14)3)27-21(24)18-13-17(9-10-19(18)22)28(25,26)23-11-5-4-6-12-23/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyRYYSZDUVJJBLFZ-UHFFFAOYSA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.66
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

propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2339639
naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2370556
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 46791995
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599219
ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate
CID 28634134
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902155
(2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate
CID 86975445

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 16546311) is (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C)c(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is RYYSZDUVJJBLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-14-7-8-15(2)20(16(14)3)27-21(24)18-13-17(9-10-19(18)22)28(25,26)23-11-5-4-6-12-23/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 421.95 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16546311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).