N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide

C16H12F2N2O5S — CID 90577901

IUPACN-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC#CCOc2ccc(F)cc2F)cc1
InChIInChI=1S/C16H12F2N2O5S/c17-12-3-8-16(15(18)11-12)25-10-2-1-9-19-26(23,24)14-6-4-13(5-7-14)20(21)22/h3-8,11,19H,9-10H2
InChIKeyMHHWFEGRPFHYBA-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.23
Rot. Bonds6

About N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide (PubChem CID 90577901) has the molecular formula C16H12F2N2O5S and a molecular weight of 382.34 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
PubChem CID90577901
Molecular FormulaC16H12F2N2O5S
Molecular Weight382.34 g/mol
Exact Mass382.04
IUPAC NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC#CCOc2ccc(F)cc2F)cc1
InChIInChI=1S/C16H12F2N2O5S/c17-12-3-8-16(15(18)11-12)25-10-2-1-9-19-26(23,24)14-6-4-13(5-7-14)20(21)22/h3-8,11,19H,9-10H2
InChIKeyMHHWFEGRPFHYBA-UHFFFAOYSA-N
XLogP2.23
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
N-[4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]phenyl]acetamide
CID 90577902
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide
CID 90574682
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90577946
(E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90577771
4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579918
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577965
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577959

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide (CID 90577901) is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC#CCOc2ccc(F)cc2F)cc1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide?
The InChIKey is MHHWFEGRPFHYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O5S/c17-12-3-8-16(15(18)11-12)25-10-2-1-9-19-26(23,24)14-6-4-13(5-7-14)20(21)22/h3-8,11,19H,9-10H2.
What are the key properties of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide?
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide has a molecular weight of 382.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90577901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).