benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C21H25NO4S — CID 24686238

IUPACbenzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H25NO4S/c1-16-8-9-20(14-17(16)2)27(24,25)22-12-10-19(11-13-22)21(23)26-15-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3
InChIKeyNQRCZWPLRODMBT-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.45
Rot. Bonds5

About benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24686238) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24686238
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namebenzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H25NO4S/c1-16-8-9-20(14-17(16)2)27(24,25)22-12-10-19(11-13-22)21(23)26-15-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3
InChIKeyNQRCZWPLRODMBT-UHFFFAOYSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24686238) is benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)CC2)cc1C.
What is the InChIKey of benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NQRCZWPLRODMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-16-8-9-20(14-17(16)2)27(24,25)22-12-10-19(11-13-22)21(23)26-15-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3.
What are the key properties of benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24686238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).