4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine

C22H23FN4O3S — CID 93297083

IUPAC4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine
SMILESCc1cc(F)ccc1Oc1cc(N2CCN(S(=O)(=O)c3ccccc3)[C@H](C)C2)ncn1
InChIInChI=1S/C22H23FN4O3S/c1-16-12-18(23)8-9-20(16)30-22-13-21(24-15-25-22)26-10-11-27(17(2)14-26)31(28,29)19-6-4-3-5-7-19/h3-9,12-13,15,17H,10-11,14H2,1-2H3/t17-/m1/s1
InChIKeyRFBUGCVEEAPVFP-QGZVFWFLSA-N
MW442.52 g/mol
LogP3.62
Rot. Bonds5

About 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine

4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine (PubChem CID 93297083) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine.

Molecular Properties

Compound Name4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine
PubChem CID93297083
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine
SMILESCc1cc(F)ccc1Oc1cc(N2CCN(S(=O)(=O)c3ccccc3)[C@H](C)C2)ncn1
InChIInChI=1S/C22H23FN4O3S/c1-16-12-18(23)8-9-20(16)30-22-13-21(24-15-25-22)26-10-11-27(17(2)14-26)31(28,29)19-6-4-3-5-7-19/h3-9,12-13,15,17H,10-11,14H2,1-2H3/t17-/m1/s1
InChIKeyRFBUGCVEEAPVFP-QGZVFWFLSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine?
The IUPAC name of 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine (CID 93297083) is 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine.
What is the SMILES notation for 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine?
The canonical SMILES for 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine is Cc1cc(F)ccc1Oc1cc(N2CCN(S(=O)(=O)c3ccccc3)[C@H](C)C2)ncn1.
What is the InChIKey of 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine?
The InChIKey is RFBUGCVEEAPVFP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-16-12-18(23)8-9-20(16)30-22-13-21(24-15-25-22)26-10-11-27(17(2)14-26)31(28,29)19-6-4-3-5-7-19/h3-9,12-13,15,17H,10-11,14H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine?
4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine has a molecular weight of 442.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine is sourced from PubChem (CID 93297083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).