methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate

C25H26N2O7S — CID 126383816

IUPACmethyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C25H26N2O7S/c1-32-21-13-14-22(33-2)23(15-21)35(30,31)27(16-18-7-5-4-6-8-18)17-24(28)26-20-11-9-19(10-12-20)25(29)34-3/h4-15H,16-17H2,1-3H3,(H,26,28)
InChIKeyVYUMHKJWPOERTN-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.32
Rot. Bonds10

About methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate

methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate (PubChem CID 126383816) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate
PubChem CID126383816
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Namemethyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C25H26N2O7S/c1-32-21-13-14-22(33-2)23(15-21)35(30,31)27(16-18-7-5-4-6-8-18)17-24(28)26-20-11-9-19(10-12-20)25(29)34-3/h4-15H,16-17H2,1-3H3,(H,26,28)
InChIKeyVYUMHKJWPOERTN-UHFFFAOYSA-N
XLogP3.32
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 2236354
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4287672
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 4562030
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-(3-chlorophenyl)acetamide
CID 3646997
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(4-methylphenyl)acetamide
CID 3898762
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-butan-2-ylacetamide
CID 4693114
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)acetamide
CID 4537352
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-(3-propan-2-yloxypropyl)acetamide
CID 3655760
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4563517
ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45371787
2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126373097
methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 1021052

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate (CID 126383816) is methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1.
What is the InChIKey of methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate?
The InChIKey is VYUMHKJWPOERTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-32-21-13-14-22(33-2)23(15-21)35(30,31)27(16-18-7-5-4-6-8-18)17-24(28)26-20-11-9-19(10-12-20)25(29)34-3/h4-15H,16-17H2,1-3H3,(H,26,28).
What are the key properties of methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate?
methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate has a molecular weight of 498.56 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 126383816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).