ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate

C22H26N2O8S2 — CID 25314851

IUPACethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C22H26N2O8S2/c1-2-30-22(25)17-4-3-11-24(14-17)34(28,29)19-8-6-18(7-9-19)33(26,27)23-13-16-5-10-20-21(12-16)32-15-31-20/h5-10,12,17,23H,2-4,11,13-15H2,1H3/t17-/m0/s1
InChIKeyBNNMSUXZCPQJRL-KRWDZBQOSA-N
MW510.59 g/mol
LogP1.86
Rot. Bonds8

About ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 25314851) has the molecular formula C22H26N2O8S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID25314851
Molecular FormulaC22H26N2O8S2
Molecular Weight510.59 g/mol
Exact Mass510.11
IUPAC Nameethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C22H26N2O8S2/c1-2-30-22(25)17-4-3-11-24(14-17)34(28,29)19-8-6-18(7-9-19)33(26,27)23-13-16-5-10-20-21(12-16)32-15-31-20/h5-10,12,17,23H,2-4,11,13-15H2,1H3/t17-/m0/s1
InChIKeyBNNMSUXZCPQJRL-KRWDZBQOSA-N
XLogP1.86
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 42884742
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 25314851) is ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is BNNMSUXZCPQJRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O8S2/c1-2-30-22(25)17-4-3-11-24(14-17)34(28,29)19-8-6-18(7-9-19)33(26,27)23-13-16-5-10-20-21(12-16)32-15-31-20/h5-10,12,17,23H,2-4,11,13-15H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 25314851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).