methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate

C14H15N3O4S — CID 126506779

IUPACmethyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)Cc2cncnc2)cc1
InChIInChI=1S/C14H15N3O4S/c1-21-14(18)13-4-2-11(3-5-13)8-17-22(19,20)9-12-6-15-10-16-7-12/h2-7,10,17H,8-9H2,1H3
InChIKeyQBQAVGAGEOROHX-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.88
Rot. Bonds6

About methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate

methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate (PubChem CID 126506779) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
PubChem CID126506779
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Namemethyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)Cc2cncnc2)cc1
InChIInChI=1S/C14H15N3O4S/c1-21-14(18)13-4-2-11(3-5-13)8-17-22(19,20)9-12-6-15-10-16-7-12/h2-7,10,17H,8-9H2,1H3
InChIKeyQBQAVGAGEOROHX-UHFFFAOYSA-N
XLogP0.88
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate (CID 126506779) is methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate is COC(=O)c1ccc(CNS(=O)(=O)Cc2cncnc2)cc1.
What is the InChIKey of methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate?
The InChIKey is QBQAVGAGEOROHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-21-14(18)13-4-2-11(3-5-13)8-17-22(19,20)9-12-6-15-10-16-7-12/h2-7,10,17H,8-9H2,1H3.
What are the key properties of methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate?
methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate has a molecular weight of 321.36 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate is sourced from PubChem (CID 126506779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).