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

C19H19FN4O4S — CID 137396116

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(O)O
InChIInChI=1S/C19H19FN4O4S/c1-11(18(25)26)24-29(27,28)17-5-3-2-4-15(17)12-6-7-14(16(20)8-12)13-9-22-19(21)23-10-13/h2-11,18,24-26H,1H3,(H2,21,22,23)/t11-/m0/s1
InChIKeyBPNPNZUZVUIXBY-NSHDSACASA-N
MW418.45 g/mol
LogP1.51
Rot. Bonds6

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

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide (PubChem CID 137396116) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide
PubChem CID137396116
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(O)O
InChIInChI=1S/C19H19FN4O4S/c1-11(18(25)26)24-29(27,28)17-5-3-2-4-15(17)12-6-7-14(16(20)8-12)13-9-22-19(21)23-10-13/h2-11,18,24-26H,1H3,(H2,21,22,23)/t11-/m0/s1
InChIKeyBPNPNZUZVUIXBY-NSHDSACASA-N
XLogP1.51
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide (CID 137396116) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(O)O.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide?
The InChIKey is BPNPNZUZVUIXBY-NSHDSACASA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-11(18(25)26)24-29(27,28)17-5-3-2-4-15(17)12-6-7-14(16(20)8-12)13-9-22-19(21)23-10-13/h2-11,18,24-26H,1H3,(H2,21,22,23)/t11-/m0/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide has a molecular weight of 418.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 137396116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).