1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide

C17H14ClF2NO3S — CID 90577965

IUPAC1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(Cl)cc1)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO3S/c18-14-5-3-13(4-6-14)12-25(22,23)21-9-1-2-10-24-17-8-7-15(19)11-16(17)20/h3-8,11,21H,9-10,12H2
InChIKeyHDKVGRXUDVELJB-UHFFFAOYSA-N
MW385.82 g/mol
LogP3.12
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide

1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide (PubChem CID 90577965) has the molecular formula C17H14ClF2NO3S and a molecular weight of 385.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
PubChem CID90577965
Molecular FormulaC17H14ClF2NO3S
Molecular Weight385.82 g/mol
Exact Mass385.04
IUPAC Name1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(Cl)cc1)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO3S/c18-14-5-3-13(4-6-14)12-25(22,23)21-9-1-2-10-24-17-8-7-15(19)11-16(17)20/h3-8,11,21H,9-10,12H2
InChIKeyHDKVGRXUDVELJB-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 53.12
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-fluorophenoxy)but-2-ynyl]-1-(4-fluorophenyl)methanesulfonamide
CID 90574710
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90574709
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90575062
1-(4-fluorophenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
CID 90578344
N-[4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]phenyl]acetamide
CID 90577902
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
CID 90577901
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide
CID 90580670
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90577946
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide (CID 90577965) is 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide is O=S(=O)(Cc1ccc(Cl)cc1)NCC#CCOc1ccc(F)cc1F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide?
The InChIKey is HDKVGRXUDVELJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO3S/c18-14-5-3-13(4-6-14)12-25(22,23)21-9-1-2-10-24-17-8-7-15(19)11-16(17)20/h3-8,11,21H,9-10,12H2.
What are the key properties of 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide?
1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide has a molecular weight of 385.82 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide is sourced from PubChem (CID 90577965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).