N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide

C17H13ClF3NO3S — CID 90575054

IUPACN-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccccc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3NO3S/c18-15-5-1-2-6-16(15)25-12-4-3-11-22-26(23,24)14-9-7-13(8-10-14)17(19,20)21/h1-2,5-10,22H,11-12H2
InChIKeyOPNJISKNWDIGEP-UHFFFAOYSA-N
MW403.81 g/mol
LogP3.72
Rot. Bonds5

About N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide

N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 90575054) has the molecular formula C17H13ClF3NO3S and a molecular weight of 403.81 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID90575054
Molecular FormulaC17H13ClF3NO3S
Molecular Weight403.81 g/mol
Exact Mass403.03
IUPAC NameN-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccccc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3NO3S/c18-15-5-1-2-6-16(15)25-12-4-3-11-22-26(23,24)14-9-7-13(8-10-14)17(19,20)21/h1-2,5-10,22H,11-12H2
InChIKeyOPNJISKNWDIGEP-UHFFFAOYSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 53.72
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-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
CID 90579964
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90574998
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90579556
N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 71802980
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
N-[4-(2-chlorophenoxy)but-2-ynyl]cyclopropanesulfonamide
CID 90575051
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90577946
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide (CID 90575054) is N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC#CCOc1ccccc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OPNJISKNWDIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3S/c18-15-5-1-2-6-16(15)25-12-4-3-11-22-26(23,24)14-9-7-13(8-10-14)17(19,20)21/h1-2,5-10,22H,11-12H2.
What are the key properties of N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 403.81 g/mol, XLogP of 3.72, 5 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]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90575054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).