N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

C19H18F3NO4S — CID 71802980

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO4S/c1-26-17-6-2-3-7-18(17)27-13-5-4-12-23-28(24,25)14-15-8-10-16(11-9-15)19(20,21)22/h2-3,6-11,23H,12-14H2,1H3
InChIKeyMEJWREBGXSHAOK-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.22
Rot. Bonds7

About N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 71802980) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID71802980
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO4S/c1-26-17-6-2-3-7-18(17)27-13-5-4-12-23-28(24,25)14-15-8-10-16(11-9-15)19(20,21)22/h2-3,6-11,23H,12-14H2,1H3
InChIKeyMEJWREBGXSHAOK-UHFFFAOYSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90579988
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90576082
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
N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90575054
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
2-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 71802972
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
N-(methylaminomethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 167065322
1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577965
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90574709

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (CID 71802980) is N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is COc1ccccc1OCC#CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is MEJWREBGXSHAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-26-17-6-2-3-7-18(17)27-13-5-4-12-23-28(24,25)14-15-8-10-16(11-9-15)19(20,21)22/h2-3,6-11,23H,12-14H2,1H3.
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 413.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 71802980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).