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

C16H10F5N5O4S2 — CID 10601296

IUPAC2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C16H10F5N5O4S2/c17-10-11(18)13(20)15(14(21)12(10)19)32(29,30)26-16-23-6-5-9(25-16)24-7-1-3-8(4-2-7)31(22,27)28/h1-6H,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyOJHDVAOAFKILCS-UHFFFAOYSA-N
MW495.41 g/mol
LogP2.36
Rot. Bonds6

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

2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 10601296) has the molecular formula C16H10F5N5O4S2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide
PubChem CID10601296
Molecular FormulaC16H10F5N5O4S2
Molecular Weight495.41 g/mol
Exact Mass495.01
IUPAC Name2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C16H10F5N5O4S2/c17-10-11(18)13(20)15(14(21)12(10)19)32(29,30)26-16-23-6-5-9(25-16)24-7-1-3-8(4-2-7)31(22,27)28/h1-6H,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyOJHDVAOAFKILCS-UHFFFAOYSA-N
XLogP2.36
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide (CID 10601296) is 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=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]benzenesulfonamide?
The InChIKey is OJHDVAOAFKILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N5O4S2/c17-10-11(18)13(20)15(14(21)12(10)19)32(29,30)26-16-23-6-5-9(25-16)24-7-1-3-8(4-2-7)31(22,27)28/h1-6H,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 495.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]benzenesulfonamide is sourced from PubChem (CID 10601296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).