dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate

C20H21NO7S — CID 17224739

IUPACdimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCCCS(=O)(=O)c1ccccc1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C20H21NO7S/c1-4-11-29(25,26)17-8-6-5-7-15(17)18(22)21-16-12-13(19(23)27-2)9-10-14(16)20(24)28-3/h5-10,12H,4,11H2,1-3H3,(H,21,22)
InChIKeyMLSODMBBJSMQDI-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.70
Rot. Bonds7

About dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate (PubChem CID 17224739) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate
PubChem CID17224739
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Namedimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCCCS(=O)(=O)c1ccccc1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C20H21NO7S/c1-4-11-29(25,26)17-8-6-5-7-15(17)18(22)21-16-12-13(19(23)27-2)9-10-14(16)20(24)28-3/h5-10,12H,4,11H2,1-3H3,(H,21,22)
InChIKeyMLSODMBBJSMQDI-UHFFFAOYSA-N
XLogP2.70
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
4-chloro-N-methyl-N-propan-2-yl-3-[(2-propylsulfonylbenzoyl)amino]benzamide
CID 52845031
propyl 4-[(2-propylsulfonylbenzoyl)amino]benzoate
CID 17224802
2-[(2-propylsulfonylbenzoyl)amino]benzamide
CID 17224890
dimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate
CID 986664
N-(2,4-difluorophenyl)-2-propylsulfonylbenzamide
CID 17224852
N-(4-acetamidophenyl)-2-propylsulfonylbenzamide
CID 17224883
N-(5-acetamido-2-chlorophenyl)-2-propylsulfonylbenzamide
CID 55916096
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
N-ethyl-3-[(2-ethylsulfonylbenzoyl)amino]-4-methylbenzamide
CID 55782447

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate (CID 17224739) is dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate is CCCS(=O)(=O)c1ccccc1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is MLSODMBBJSMQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-4-11-29(25,26)17-8-6-5-7-15(17)18(22)21-16-12-13(19(23)27-2)9-10-14(16)20(24)28-3/h5-10,12H,4,11H2,1-3H3,(H,21,22).
What are the key properties of dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 419.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 17224739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).