[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C22H24N2O8S — CID 16522329

IUPAC[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O8S/c1-29-18-8-6-16(33(27,28)24-9-3-2-4-10-24)12-17(18)23-21(25)13-30-22(26)15-5-7-19-20(11-15)32-14-31-19/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,23,25)
InChIKeySGGFGBPYHBEWGN-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.39
Rot. Bonds7

About [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 16522329) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID16522329
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O8S/c1-29-18-8-6-16(33(27,28)24-9-3-2-4-10-24)12-17(18)23-21(25)13-30-22(26)15-5-7-19-20(11-15)32-14-31-19/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,23,25)
InChIKeySGGFGBPYHBEWGN-UHFFFAOYSA-N
XLogP2.39
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522311
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 5187446
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16502994
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505614
trans-[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777147
ethyl 4-[[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]amino]benzoate
CID 24614979
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 16522329) is [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is SGGFGBPYHBEWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-29-18-8-6-16(33(27,28)24-9-3-2-4-10-24)12-17(18)23-21(25)13-30-22(26)15-5-7-19-20(11-15)32-14-31-19/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,23,25).
What are the key properties of [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 16522329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).