dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate

C22H24N2O8S — CID 45372217

IUPACdimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O8S/c1-30-21(26)15-11-16(22(27)31-2)13-17(12-15)23-20(25)14-32-18-5-7-19(8-6-18)33(28,29)24-9-3-4-10-24/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,23,25)
InChIKeyVKJRCAMFYCVTEB-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.06
Rot. Bonds8

About dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 45372217) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID45372217
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Namedimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O8S/c1-30-21(26)15-11-16(22(27)31-2)13-17(12-15)23-20(25)14-32-18-5-7-19(8-6-18)33(28,29)24-9-3-4-10-24/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,23,25)
InChIKeyVKJRCAMFYCVTEB-UHFFFAOYSA-N
XLogP2.06
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate 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

N-(4-propan-2-ylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 45374710
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenoxy)acetamide
CID 1010577
N-(4-piperidin-1-ylsulfonylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1298043
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(4-methoxyphenoxy)acetate
CID 23961972
dimethyl 5-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711603
2-(4-bromo-3-methylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1329929
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543964
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
dimethyl 5-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 26695275
N-(2-methoxy-5-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 1084118
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093225
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1248006

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate (CID 45372217) is dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is VKJRCAMFYCVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-30-21(26)15-11-16(22(27)31-2)13-17(12-15)23-20(25)14-32-18-5-7-19(8-6-18)33(28,29)24-9-3-4-10-24/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,23,25).
What are the key properties of dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 476.51 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 45372217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).