2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid

C13H12FN3O4S — CID 53214733

IUPAC2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)cn1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O4S/c1-17(8-12-15-6-9(7-16-12)13(18)19)22(20,21)11-4-2-10(14)3-5-11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyICCWMSFULOQNGG-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.13
Rot. Bonds5

About 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid

2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 53214733) has the molecular formula C13H12FN3O4S and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID53214733
Molecular FormulaC13H12FN3O4S
Molecular Weight325.32 g/mol
Exact Mass325.05
IUPAC Name2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)cn1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O4S/c1-17(8-12-15-6-9(7-16-12)13(18)19)22(20,21)11-4-2-10(14)3-5-11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyICCWMSFULOQNGG-UHFFFAOYSA-N
XLogP1.13
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid (CID 53214733) is 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid is CN(Cc1ncc(C(=O)O)cn1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is ICCWMSFULOQNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4S/c1-17(8-12-15-6-9(7-16-12)13(18)19)22(20,21)11-4-2-10(14)3-5-11/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).