N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide

C15H12F4N2O5S — CID 77411386

IUPACN-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC(CO)(c1cccc(F)c1F)C(F)F
InChIInChI=1S/C15H12F4N2O5S/c16-10-5-3-4-9(13(10)17)15(8-22,14(18)19)20-27(25,26)12-7-2-1-6-11(12)21(23)24/h1-7,14,20,22H,8H2
InChIKeyKTFJHSFNFUCHMO-UHFFFAOYSA-N
MW408.33 g/mol
LogP2.30
Rot. Bonds7

About N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide

N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 77411386) has the molecular formula C15H12F4N2O5S and a molecular weight of 408.33 g/mol. Its IUPAC name is N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID77411386
Molecular FormulaC15H12F4N2O5S
Molecular Weight408.33 g/mol
Exact Mass408.04
IUPAC NameN-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC(CO)(c1cccc(F)c1F)C(F)F
InChIInChI=1S/C15H12F4N2O5S/c16-10-5-3-4-9(13(10)17)15(8-22,14(18)19)20-27(25,26)12-7-2-1-6-11(12)21(23)24/h1-7,14,20,22H,8H2
InChIKeyKTFJHSFNFUCHMO-UHFFFAOYSA-N
XLogP2.30
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide (CID 77411386) is N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NC(CO)(c1cccc(F)c1F)C(F)F.
What is the InChIKey of N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is KTFJHSFNFUCHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O5S/c16-10-5-3-4-9(13(10)17)15(8-22,14(18)19)20-27(25,26)12-7-2-1-6-11(12)21(23)24/h1-7,14,20,22H,8H2.
What are the key properties of N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide?
N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 408.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-difluorophenyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 77411386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).