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

C18H17FN4O3S — CID 90312831

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)NCCO)cc2F)cn1
InChIInChI=1S/C18H17FN4O3S/c19-16-9-12(5-6-14(16)13-10-21-18(20)22-11-13)15-3-1-2-4-17(15)27(25,26)23-7-8-24/h1-6,9-11,23-24H,7-8H2,(H2,20,21,22)
InChIKeyIJTIHEGCVQSMRR-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.80
Rot. Bonds6

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

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 90312831) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID90312831
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)NCCO)cc2F)cn1
InChIInChI=1S/C18H17FN4O3S/c19-16-9-12(5-6-14(16)13-10-21-18(20)22-11-13)15-3-1-2-4-17(15)27(25,26)23-7-8-24/h1-6,9-11,23-24H,7-8H2,(H2,20,21,22)
InChIKeyIJTIHEGCVQSMRR-UHFFFAOYSA-N
XLogP1.80
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(2-Aminopyrimidin-5-yl)-5-fluoropyridin-3-yl]-N-tert-butylbenzenesulfonamide
CID 90313798
1-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)-3-(trifluoromethyl)azetidin-3-ol
CID 90314506
4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
CID 57446795
5-[4-[2-(4-Cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90312486
4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-(2-hydroxyethyl)biphenyl-2-sulfonamide
CID 90312656
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-methyl-4-(trifluoromethyl)biphenyl-2-sulfonamide
CID 90312662
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
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-[(3S)-2-oxopyrrolidin-3-yl]biphenyl-2-sulfonamide
CID 90312772
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
6-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)-2-thia-6-azaspiro[3.3]heptane 2,2-dioxide
CID 90312828

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 90312831) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)NCCO)cc2F)cn1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is IJTIHEGCVQSMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-16-9-12(5-6-14(16)13-10-21-18(20)22-11-13)15-3-1-2-4-17(15)27(25,26)23-7-8-24/h1-6,9-11,23-24H,7-8H2,(H2,20,21,22).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 388.42 g/mol, XLogP of 1.80, 6 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-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 90312831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).