diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate

C17H25NO8S — CID 6735010

IUPACdiethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate
SMILESCCOC(=O)CCC(NS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C17H25NO8S/c1-5-25-16(19)10-8-13(17(20)26-6-2)18-27(21,22)12-7-9-14(23-3)15(11-12)24-4/h7,9,11,13,18H,5-6,8,10H2,1-4H3
InChIKeyMVCNXAGQDDJITE-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.26
Rot. Bonds11

About diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate

diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate (PubChem CID 6735010) has the molecular formula C17H25NO8S and a molecular weight of 403.45 g/mol. Its IUPAC name is diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate
PubChem CID6735010
Molecular FormulaC17H25NO8S
Molecular Weight403.45 g/mol
Exact Mass403.13
IUPAC Namediethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate
SMILESCCOC(=O)CCC(NS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C17H25NO8S/c1-5-25-16(19)10-8-13(17(20)26-6-2)18-27(21,22)12-7-9-14(23-3)15(11-12)24-4/h7,9,11,13,18H,5-6,8,10H2,1-4H3
InChIKeyMVCNXAGQDDJITE-UHFFFAOYSA-N
XLogP1.26
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244059
(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
CID 69227886
ethyl N-[(3,4-dimethoxyphenyl)sulfonylamino]carbamate
CID 26970116
(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 20649417
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 28538642
N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
5-[[(2R)-1-amino-1-oxobutan-2-yl]sulfamoyl]-2-methoxybenzoic acid
CID 146133028
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N,N-diethylpropanamide
CID 3970526
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3721813
diethyl 5-[(3,4-dimethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773009

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate?
The IUPAC name of diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate (CID 6735010) is diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate.
What is the SMILES notation for diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate?
The canonical SMILES for diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate is CCOC(=O)CCC(NS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate?
The InChIKey is MVCNXAGQDDJITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO8S/c1-5-25-16(19)10-8-13(17(20)26-6-2)18-27(21,22)12-7-9-14(23-3)15(11-12)24-4/h7,9,11,13,18H,5-6,8,10H2,1-4H3.
What are the key properties of diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate?
diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate has a molecular weight of 403.45 g/mol, XLogP of 1.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate is sourced from PubChem (CID 6735010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).