2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide

C17H10F5N5O3S — CID 3576817

IUPAC2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C17H10F5N5O3S/c18-11-10(12(19)14(21)15(22)13(11)20)16(28)27-17-24-6-5-9(26-17)25-7-1-3-8(4-2-7)31(23,29)30/h1-6H,(H2,23,29,30)(H2,24,25,26,27,28)
InChIKeyBYXYWDVAUCLHPP-UHFFFAOYSA-N
MW459.36 g/mol
LogP2.82
Rot. Bonds5

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

2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide (PubChem CID 3576817) has the molecular formula C17H10F5N5O3S and a molecular weight of 459.36 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide
PubChem CID3576817
Molecular FormulaC17H10F5N5O3S
Molecular Weight459.36 g/mol
Exact Mass459.04
IUPAC Name2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C17H10F5N5O3S/c18-11-10(12(19)14(21)15(22)13(11)20)16(28)27-17-24-6-5-9(26-17)25-7-1-3-8(4-2-7)31(23,29)30/h1-6H,(H2,23,29,30)(H2,24,25,26,27,28)
InChIKeyBYXYWDVAUCLHPP-UHFFFAOYSA-N
XLogP2.82
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide (CID 3576817) is 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide is NS(=O)(=O)c1ccc(Nc2ccnc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide?
The InChIKey is BYXYWDVAUCLHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5N5O3S/c18-11-10(12(19)14(21)15(22)13(11)20)16(28)27-17-24-6-5-9(26-17)25-7-1-3-8(4-2-7)31(23,29)30/h1-6H,(H2,23,29,30)(H2,24,25,26,27,28).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide?
2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide has a molecular weight of 459.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide is sourced from PubChem (CID 3576817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).