dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate

C21H24N2O8S — CID 45373145

IUPACdimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C21H24N2O8S/c1-5-31-17-6-8-18(9-7-17)32(27,28)23(2)13-19(24)22-16-11-14(20(25)29-3)10-15(12-16)21(26)30-4/h6-12H,5,13H2,1-4H3,(H,22,24)
InChIKeyGSUMNILMNSHGPO-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.92
Rot. Bonds9

About dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 45373145) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID45373145
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Namedimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C21H24N2O8S/c1-5-31-17-6-8-18(9-7-17)32(27,28)23(2)13-19(24)22-16-11-14(20(25)29-3)10-15(12-16)21(26)30-4/h6-12H,5,13H2,1-4H3,(H,22,24)
InChIKeyGSUMNILMNSHGPO-UHFFFAOYSA-N
XLogP1.92
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373124
ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 2695434
4-ethoxy-N-(2-hydrazinyl-2-oxoethyl)-N-methylbenzenesulfonamide
CID 45373085
N-(4-butylphenyl)-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45373137
N-(2,4-dimethylphenyl)-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45373105
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 19798403
N-(2,4-dichlorophenyl)-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45373120
2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 100781042
dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 99960925
N-(4-ethoxyphenyl)-2-[methyl-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylamino]acetamide
CID 22518685
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate (CID 45373145) is dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate is CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1.
What is the InChIKey of dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is GSUMNILMNSHGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-5-31-17-6-8-18(9-7-17)32(27,28)23(2)13-19(24)22-16-11-14(20(25)29-3)10-15(12-16)21(26)30-4/h6-12H,5,13H2,1-4H3,(H,22,24).
What are the key properties of dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 464.50 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 45373145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).