1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

C20H21NO6S — CID 8766067

IUPAC1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO6S/c1-14-5-8-16(9-6-14)28(23,24)21-11-3-2-4-17(21)20(22)27-15-7-10-18-19(12-15)26-13-25-18/h5-10,12,17H,2-4,11,13H2,1H3/t17-/m0/s1
InChIKeyCQYPLLBBRVMKIO-KRWDZBQOSA-N
MW403.46 g/mol
LogP2.87
Rot. Bonds4

About 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 8766067) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID8766067
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO6S/c1-14-5-8-16(9-6-14)28(23,24)21-11-3-2-4-17(21)20(22)27-15-7-10-18-19(12-15)26-13-25-18/h5-10,12,17H,2-4,11,13H2,1H3/t17-/m0/s1
InChIKeyCQYPLLBBRVMKIO-KRWDZBQOSA-N
XLogP2.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.87
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

(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55383795
N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 41411500
1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 43013495
[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
CID 110601796
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(2S)-1-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 8018672
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine
CID 110871991
(2R)-N'-[2-(4-methylphenoxy)acetyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carbohydrazide
CID 51571149

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 8766067) is 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Oc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is CQYPLLBBRVMKIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-14-5-8-16(9-6-14)28(23,24)21-11-3-2-4-17(21)20(22)27-15-7-10-18-19(12-15)26-13-25-18/h5-10,12,17H,2-4,11,13H2,1H3/t17-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 8766067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).