5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide

C16H14F3NO3S2 — CID 90576044

IUPAC5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CCOc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H14F3NO3S2/c1-12-7-8-15(24-12)25(21,22)20-9-2-3-10-23-14-6-4-5-13(11-14)16(17,18)19/h4-8,11,20H,9-10H2,1H3
InChIKeyAGRDHKABLNTCAM-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.44
Rot. Bonds5

About 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide

5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide (PubChem CID 90576044) has the molecular formula C16H14F3NO3S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide
PubChem CID90576044
Molecular FormulaC16H14F3NO3S2
Molecular Weight389.42 g/mol
Exact Mass389.04
IUPAC Name5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CCOc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H14F3NO3S2/c1-12-7-8-15(24-12)25(21,22)20-9-2-3-10-23-14-6-4-5-13(11-14)16(17,18)19/h4-8,11,20H,9-10H2,1H3
InChIKeyAGRDHKABLNTCAM-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.44
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-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide
CID 90576057
N-[4-[4-[3-(trifluoromethyl)phenoxy]but-2-ynylsulfamoyl]phenyl]acetamide
CID 71803054
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90576082
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90576066
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90575443
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90579555
N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide
CID 71802970
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90577113

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide?
The IUPAC name of 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide (CID 90576044) is 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)NCC#CCOc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide?
The InChIKey is AGRDHKABLNTCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S2/c1-12-7-8-15(24-12)25(21,22)20-9-2-3-10-23-14-6-4-5-13(11-14)16(17,18)19/h4-8,11,20H,9-10H2,1H3.
What are the key properties of 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide?
5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide has a molecular weight of 389.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide is sourced from PubChem (CID 90576044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).