3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

C22H17N3O4S — CID 167551873

IUPAC3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2ncccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H17N3O4S/c23-12-14-2-6-19(21-24-8-1-9-25-21)17(10-14)13-30(28,29)20-11-16(22(26)27)5-7-18(20)15-3-4-15/h1-2,5-11,15H,3-4,13H2,(H,26,27)
InChIKeyRPYUXPIFNPQMAS-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.56
Rot. Bonds6

About 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167551873) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167551873
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2ncccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H17N3O4S/c23-12-14-2-6-19(21-24-8-1-9-25-21)17(10-14)13-30(28,29)20-11-16(22(26)27)5-7-18(20)15-3-4-15/h1-2,5-11,15H,3-4,13H2,(H,26,27)
InChIKeyRPYUXPIFNPQMAS-UHFFFAOYSA-N
XLogP3.56
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167551873) is 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is N#Cc1ccc(-c2ncccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is RPYUXPIFNPQMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c23-12-14-2-6-19(21-24-8-1-9-25-21)17(10-14)13-30(28,29)20-11-16(22(26)27)5-7-18(20)15-3-4-15/h1-2,5-11,15H,3-4,13H2,(H,26,27).
What are the key properties of 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 419.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167551873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).