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

C19H19FN4O3S — CID 90314186

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
SMILESC[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C19H19FN4O3S/c1-12(25)9-24-28(26,27)18-5-3-2-4-16(18)13-6-7-15(17(20)8-13)14-10-22-19(21)23-11-14/h2-8,10-12,24-25H,9H2,1H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyWVRMEAAIRKEPMP-LBPRGKRZSA-N
MW402.45 g/mol
LogP2.19
Rot. Bonds6

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

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide (PubChem CID 90314186) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
PubChem CID90314186
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
SMILESC[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C19H19FN4O3S/c1-12(25)9-24-28(26,27)18-5-3-2-4-16(18)13-6-7-15(17(20)8-13)14-10-22-19(21)23-11-14/h2-8,10-12,24-25H,9H2,1H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyWVRMEAAIRKEPMP-LBPRGKRZSA-N
XLogP2.19
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.19
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-[(2S)-2-hydroxypropyl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide (CID 90314186) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide is C[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide?
The InChIKey is WVRMEAAIRKEPMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-12(25)9-24-28(26,27)18-5-3-2-4-16(18)13-6-7-15(17(20)8-13)14-10-22-19(21)23-11-14/h2-8,10-12,24-25H,9H2,1H3,(H2,21,22,23)/t12-/m0/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide has a molecular weight of 402.45 g/mol, XLogP of 2.19, 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-[(2S)-2-hydroxypropyl]benzenesulfonamide is sourced from PubChem (CID 90314186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).