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

C11H11F2NO3S — CID 90577892

IUPACN-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
SMILESCS(=O)(=O)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO3S/c1-18(15,16)14-6-2-3-7-17-11-5-4-9(12)8-10(11)13/h4-5,8,14H,6-7H2,1H3
InChIKeyKVHHMQVYCVGQOS-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.90
Rot. Bonds4

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

N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide (PubChem CID 90577892) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
PubChem CID90577892
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
SMILESCS(=O)(=O)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO3S/c1-18(15,16)14-6-2-3-7-17-11-5-4-9(12)8-10(11)13/h4-5,8,14H,6-7H2,1H3
InChIKeyKVHHMQVYCVGQOS-UHFFFAOYSA-N
XLogP0.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577965
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
CID 90577901
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-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90577946
methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577959
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90574709
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide (CID 90577892) is N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide is CS(=O)(=O)NCC#CCOc1ccc(F)cc1F.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide?
The InChIKey is KVHHMQVYCVGQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-18(15,16)14-6-2-3-7-17-11-5-4-9(12)8-10(11)13/h4-5,8,14H,6-7H2,1H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide?
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide has a molecular weight of 275.28 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide is sourced from PubChem (CID 90577892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).