3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid

C15H15N3O5S — CID 146135639

IUPAC3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2cncnc2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C15H15N3O5S/c19-15(20)11-1-2-13(12-8-16-10-17-9-12)14(7-11)24(21,22)18-3-5-23-6-4-18/h1-2,7-10H,3-6H2,(H,19,20)
InChIKeyCMZZICMMFOBMRR-UHFFFAOYSA-N
MW349.37 g/mol
LogP0.86
Rot. Bonds4

About 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid

3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid (PubChem CID 146135639) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid.

Molecular Properties

Compound Name3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid
PubChem CID146135639
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2cncnc2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C15H15N3O5S/c19-15(20)11-1-2-13(12-8-16-10-17-9-12)14(7-11)24(21,22)18-3-5-23-6-4-18/h1-2,7-10H,3-6H2,(H,19,20)
InChIKeyCMZZICMMFOBMRR-UHFFFAOYSA-N
XLogP0.86
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid?
The IUPAC name of 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid (CID 146135639) is 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid.
What is the SMILES notation for 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid?
The canonical SMILES for 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid is O=C(O)c1ccc(-c2cncnc2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid?
The InChIKey is CMZZICMMFOBMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c19-15(20)11-1-2-13(12-8-16-10-17-9-12)14(7-11)24(21,22)18-3-5-23-6-4-18/h1-2,7-10H,3-6H2,(H,19,20).
What are the key properties of 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid?
3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid has a molecular weight of 349.37 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylsulfonyl-4-pyrimidin-5-ylbenzoic acid is sourced from PubChem (CID 146135639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).