2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide

C23H22F3N3O5S2 — CID 139564511

IUPAC2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide
SMILESCCC(C)/C(=C(\O)c1ccnc(S(C)(=O)=O)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
InChIInChI=1S/C23H22F3N3O5S2/c1-4-13(2)19(21(30)18-11-12-27-23(28-18)35(3,31)32)14-7-5-10-17(20(14)26)29-36(33,34)22-15(24)8-6-9-16(22)25/h5-13,29-30H,4H2,1-3H3/b21-19+
InChIKeyHUTRAMOQHFDXCX-XUTLUUPISA-N
MW541.57 g/mol
LogP4.57
Rot. Bonds8

About 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide (PubChem CID 139564511) has the molecular formula C23H22F3N3O5S2 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide
PubChem CID139564511
Molecular FormulaC23H22F3N3O5S2
Molecular Weight541.57 g/mol
Exact Mass541.10
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide
SMILESCCC(C)/C(=C(\O)c1ccnc(S(C)(=O)=O)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
InChIInChI=1S/C23H22F3N3O5S2/c1-4-13(2)19(21(30)18-11-12-27-23(28-18)35(3,31)32)14-7-5-10-17(20(14)26)29-36(33,34)22-15(24)8-6-9-16(22)25/h5-13,29-30H,4H2,1-3H3/b21-19+
InChIKeyHUTRAMOQHFDXCX-XUTLUUPISA-N
XLogP4.57
TPSA126.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide (CID 139564511) is 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide is CCC(C)/C(=C(\O)c1ccnc(S(C)(=O)=O)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide?
The InChIKey is HUTRAMOQHFDXCX-XUTLUUPISA-N. The full InChI is InChI=1S/C23H22F3N3O5S2/c1-4-13(2)19(21(30)18-11-12-27-23(28-18)35(3,31)32)14-7-5-10-17(20(14)26)29-36(33,34)22-15(24)8-6-9-16(22)25/h5-13,29-30H,4H2,1-3H3/b21-19+.
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide has a molecular weight of 541.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-fluoro-3-[(E)-1-hydroxy-3-methyl-1-(2-methylsulfonylpyrimidin-4-yl)pent-1-en-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 139564511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).