2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide

C22H23FN4O3S — CID 90314566

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)NC3CCC(O)CC3)cc2F)cn1
InChIInChI=1S/C22H23FN4O3S/c23-20-11-14(5-10-18(20)15-12-25-22(24)26-13-15)19-3-1-2-4-21(19)31(29,30)27-16-6-8-17(28)9-7-16/h1-5,10-13,16-17,27-28H,6-9H2,(H2,24,25,26)
InChIKeyZWXUTJKADJPPDK-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide (PubChem CID 90314566) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide
PubChem CID90314566
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)NC3CCC(O)CC3)cc2F)cn1
InChIInChI=1S/C22H23FN4O3S/c23-20-11-14(5-10-18(20)15-12-25-22(24)26-13-15)19-3-1-2-4-21(19)31(29,30)27-16-6-8-17(28)9-7-16/h1-5,10-13,16-17,27-28H,6-9H2,(H2,24,25,26)
InChIKeyZWXUTJKADJPPDK-UHFFFAOYSA-N
XLogP3.11
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide (CID 90314566) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)NC3CCC(O)CC3)cc2F)cn1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide?
The InChIKey is ZWXUTJKADJPPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-20-11-14(5-10-18(20)15-12-25-22(24)26-13-15)19-3-1-2-4-21(19)31(29,30)27-16-6-8-17(28)9-7-16/h1-5,10-13,16-17,27-28H,6-9H2,(H2,24,25,26).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide has a molecular weight of 442.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide is sourced from PubChem (CID 90314566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).