N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide

C21H19F2N3O3S — CID 141437581

IUPACN-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(F)ccc1F)c1ccc(-c2cnc(C3CCOCC3)nc2)cc1
InChIInChI=1S/C21H19F2N3O3S/c22-17-3-6-19(23)20(11-17)26-30(27,28)18-4-1-14(2-5-18)16-12-24-21(25-13-16)15-7-9-29-10-8-15/h1-6,11-13,15,26H,7-10H2
InChIKeyJHUKFEXROVAYKK-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.12
Rot. Bonds5

About N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide

N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide (PubChem CID 141437581) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide
PubChem CID141437581
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC NameN-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(F)ccc1F)c1ccc(-c2cnc(C3CCOCC3)nc2)cc1
InChIInChI=1S/C21H19F2N3O3S/c22-17-3-6-19(23)20(11-17)26-30(27,28)18-4-1-14(2-5-18)16-12-24-21(25-13-16)15-7-9-29-10-8-15/h1-6,11-13,15,26H,7-10H2
InChIKeyJHUKFEXROVAYKK-UHFFFAOYSA-N
XLogP4.12
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide (CID 141437581) is N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide is O=S(=O)(Nc1cc(F)ccc1F)c1ccc(-c2cnc(C3CCOCC3)nc2)cc1.
What is the InChIKey of N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is JHUKFEXROVAYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c22-17-3-6-19(23)20(11-17)26-30(27,28)18-4-1-14(2-5-18)16-12-24-21(25-13-16)15-7-9-29-10-8-15/h1-6,11-13,15,26H,7-10H2.
What are the key properties of N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide?
N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 431.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-4-[2-(oxan-4-yl)pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 141437581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).