methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate

C22H22N4O5S — CID 135222712

IUPACmethyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C22H22N4O5S/c1-31-21(27)20-5-3-2-4-17(20)15-25-32(29,30)19-8-6-18(7-9-19)26-22(28)24-14-16-10-12-23-13-11-16/h2-13,25H,14-15H2,1H3,(H2,24,26,28)
InChIKeyDYUMXMZBSVLLHA-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.67
Rot. Bonds8

About methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate

methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate (PubChem CID 135222712) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate
PubChem CID135222712
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Namemethyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C22H22N4O5S/c1-31-21(27)20-5-3-2-4-17(20)15-25-32(29,30)19-8-6-18(7-9-19)26-22(28)24-14-16-10-12-23-13-11-16/h2-13,25H,14-15H2,1H3,(H2,24,26,28)
InChIKeyDYUMXMZBSVLLHA-UHFFFAOYSA-N
XLogP2.67
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate (CID 135222712) is methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate is COC(=O)c1ccccc1CNS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1.
What is the InChIKey of methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate?
The InChIKey is DYUMXMZBSVLLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-31-21(27)20-5-3-2-4-17(20)15-25-32(29,30)19-8-6-18(7-9-19)26-22(28)24-14-16-10-12-23-13-11-16/h2-13,25H,14-15H2,1H3,(H2,24,26,28).
What are the key properties of methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate?
methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate has a molecular weight of 454.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 135222712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).