N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide

C17H15ClFNO3S — CID 90575062

IUPACN-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1cccc(F)c1)NCC#CCOc1ccccc1Cl
InChIInChI=1S/C17H15ClFNO3S/c18-16-8-1-2-9-17(16)23-11-4-3-10-20-24(21,22)13-14-6-5-7-15(19)12-14/h1-2,5-9,12,20H,10-11,13H2
InChIKeyYMVGUJFAOWUGGQ-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.98
Rot. Bonds6

About N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide

N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide (PubChem CID 90575062) has the molecular formula C17H15ClFNO3S and a molecular weight of 367.83 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
PubChem CID90575062
Molecular FormulaC17H15ClFNO3S
Molecular Weight367.83 g/mol
Exact Mass367.04
IUPAC NameN-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1cccc(F)c1)NCC#CCOc1ccccc1Cl
InChIInChI=1S/C17H15ClFNO3S/c18-16-8-1-2-9-17(16)23-11-4-3-10-20-24(21,22)13-14-6-5-7-15(19)12-14/h1-2,5-9,12,20H,10-11,13H2
InChIKeyYMVGUJFAOWUGGQ-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.98
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-(3-fluorophenyl)methanesulfonamide
CID 90574709
1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577965
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(4-fluorophenyl)methanesulfonamide
CID 90574710
1-(4-fluorophenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
CID 90578344
1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
CID 90578345
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
N-[4-(2-chlorophenoxy)but-2-ynyl]cyclopropanesulfonamide
CID 90575051
N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90575054
2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide
CID 90580670
N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 71802980
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide (CID 90575062) is N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide is O=S(=O)(Cc1cccc(F)c1)NCC#CCOc1ccccc1Cl.
What is the InChIKey of N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide?
The InChIKey is YMVGUJFAOWUGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3S/c18-16-8-1-2-9-17(16)23-11-4-3-10-20-24(21,22)13-14-6-5-7-15(19)12-14/h1-2,5-9,12,20H,10-11,13H2.
What are the key properties of N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide?
N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide has a molecular weight of 367.83 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 90575062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).