2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide

C22H23FN4O3S — CID 90312879

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3CCCC[C@H]3O)cc2F)cn1
InChIInChI=1S/C22H23FN4O3S/c23-18-11-14(9-10-16(18)15-12-25-22(24)26-13-15)17-5-1-4-8-21(17)31(29,30)27-19-6-2-3-7-20(19)28/h1,4-5,8-13,19-20,27-28H,2-3,6-7H2,(H2,24,25,26)/t19-,20+/m0/s1
InChIKeyHAGCIKBIRFDFIV-VQTJNVASSA-N
MW442.52 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide (PubChem CID 90312879) 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-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide
PubChem CID90312879
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3CCCC[C@H]3O)cc2F)cn1
InChIInChI=1S/C22H23FN4O3S/c23-18-11-14(9-10-16(18)15-12-25-22(24)26-13-15)17-5-1-4-8-21(17)31(29,30)27-19-6-2-3-7-20(19)28/h1,4-5,8-13,19-20,27-28H,2-3,6-7H2,(H2,24,25,26)/t19-,20+/m0/s1
InChIKeyHAGCIKBIRFDFIV-VQTJNVASSA-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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Related Compounds

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzenesulfonamide
CID 90313966
1-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)-3-(trifluoromethyl)azetidin-3-ol
CID 90314506
4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[(1R,2S)-2-hydroxycyclohexyl]biphenyl-2-sulfonamide
CID 77844753
4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]biphenyl-2-sulfonamide
CID 77844808
5-[4-[2-(4-Cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90312486
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide
CID 90312708
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-methyl-N-[(3R)-piperidin-3-yl]biphenyl-2-sulfonamide
CID 90312768
5-[2-Fluoro-4-(2-morpholin-4-ylsulfonylphenyl)phenyl]pyrimidin-2-amine
CID 90312782
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 90312796
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 90312831
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
CID 90312933
[(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 90312936

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide (CID 90312879) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3CCCC[C@H]3O)cc2F)cn1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide?
The InChIKey is HAGCIKBIRFDFIV-VQTJNVASSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-18-11-14(9-10-16(18)15-12-25-22(24)26-13-15)17-5-1-4-8-21(17)31(29,30)27-19-6-2-3-7-20(19)28/h1,4-5,8-13,19-20,27-28H,2-3,6-7H2,(H2,24,25,26)/t19-,20+/m0/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(1S,2R)-2-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-[(1S,2R)-2-hydroxycyclohexyl]benzenesulfonamide is sourced from PubChem (CID 90312879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).