[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C25H31N3O10S2 — CID 71901848

IUPAC[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C25H31N3O10S2/c1-27(2)40(33,34)23-14-18(4-6-21(23)35-3)26-24(29)16-38-25(30)17-8-10-28(11-9-17)39(31,32)19-5-7-20-22(15-19)37-13-12-36-20/h4-7,14-15,17H,8-13,16H2,1-3H3,(H,26,29)
InChIKeyAIVZJTFMHBIMMR-UHFFFAOYSA-N
MW597.67 g/mol
LogP1.30
Rot. Bonds9

About [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 71901848) has the molecular formula C25H31N3O10S2 and a molecular weight of 597.67 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID71901848
Molecular FormulaC25H31N3O10S2
Molecular Weight597.67 g/mol
Exact Mass597.15
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C25H31N3O10S2/c1-27(2)40(33,34)23-14-18(4-6-21(23)35-3)26-24(29)16-38-25(30)17-8-10-28(11-9-17)39(31,32)19-5-7-20-22(15-19)37-13-12-36-20/h4-7,14-15,17H,8-13,16H2,1-3H3,(H,26,29)
InChIKeyAIVZJTFMHBIMMR-UHFFFAOYSA-N
XLogP1.30
TPSA157.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 43028707
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29331188
cis-[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230598
[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175132
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 25439136
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 24686157
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dipropoxyphenyl)piperidine-4-carboxamide
CID 16551227
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24979061
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075592
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4313786

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 71901848) is [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is AIVZJTFMHBIMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O10S2/c1-27(2)40(33,34)23-14-18(4-6-21(23)35-3)26-24(29)16-38-25(30)17-8-10-28(11-9-17)39(31,32)19-5-7-20-22(15-19)37-13-12-36-20/h4-7,14-15,17H,8-13,16H2,1-3H3,(H,26,29).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 597.67 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 71901848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).