2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide

C16H11F4N5O4S2 — CID 11454377

IUPAC2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)cc(F)c3F)n2)cc1
InChIInChI=1S/C16H11F4N5O4S2/c17-10-7-11(18)14(20)15(13(10)19)31(28,29)25-16-22-6-5-12(24-16)23-8-1-3-9(4-2-8)30(21,26)27/h1-7H,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyCUGGDVKGBBEBHY-UHFFFAOYSA-N
MW477.42 g/mol
LogP2.22
Rot. Bonds6

About 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide

2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 11454377) has the molecular formula C16H11F4N5O4S2 and a molecular weight of 477.42 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide
PubChem CID11454377
Molecular FormulaC16H11F4N5O4S2
Molecular Weight477.42 g/mol
Exact Mass477.02
IUPAC Name2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)cc(F)c3F)n2)cc1
InChIInChI=1S/C16H11F4N5O4S2/c17-10-7-11(18)14(20)15(13(10)19)31(28,29)25-16-22-6-5-12(24-16)23-8-1-3-9(4-2-8)30(21,26)27/h1-7H,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyCUGGDVKGBBEBHY-UHFFFAOYSA-N
XLogP2.22
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide (CID 11454377) is 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)cc(F)c3F)n2)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is CUGGDVKGBBEBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5O4S2/c17-10-7-11(18)14(20)15(13(10)19)31(28,29)25-16-22-6-5-12(24-16)23-8-1-3-9(4-2-8)30(21,26)27/h1-7H,(H2,21,26,27)(H2,22,23,24,25).
What are the key properties of 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide?
2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 477.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 11454377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).