(2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

C21H24ClNO6S — CID 24982352

IUPAC(2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC
InChIInChI=1S/C21H24ClNO6S/c1-27-19-5-3-4-16(20(19)28-2)14-29-21(24)15-10-12-23(13-11-15)30(25,26)18-8-6-17(22)7-9-18/h3-9,15H,10-14H2,1-2H3
InChIKeyQYGCXJWONIKMPO-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.50
Rot. Bonds7

About (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

(2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24982352) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24982352
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Name(2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC
InChIInChI=1S/C21H24ClNO6S/c1-27-19-5-3-4-16(20(19)28-2)14-29-21(24)15-10-12-23(13-11-15)30(25,26)18-8-6-17(22)7-9-18/h3-9,15H,10-14H2,1-2H3
InChIKeyQYGCXJWONIKMPO-UHFFFAOYSA-N
XLogP3.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 24982352) is (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is QYGCXJWONIKMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-27-19-5-3-4-16(20(19)28-2)14-29-21(24)15-10-12-23(13-11-15)30(25,26)18-8-6-17(22)7-9-18/h3-9,15H,10-14H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
(2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 453.94 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24982352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).