3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

C16H10F5NO2S — CID 90553921

IUPAC3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCC#Cc1ccccc1C(F)(F)F)c1cc(F)cc(F)c1
InChIInChI=1S/C16H10F5NO2S/c17-12-8-13(18)10-14(9-12)25(23,24)22-7-3-5-11-4-1-2-6-15(11)16(19,20)21/h1-2,4,6,8-10,22H,7H2
InChIKeyBNHBTDDTXCXONU-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.31
Rot. Bonds3

About 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 90553921) has the molecular formula C16H10F5NO2S and a molecular weight of 375.32 g/mol. Its IUPAC name is 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID90553921
Molecular FormulaC16H10F5NO2S
Molecular Weight375.32 g/mol
Exact Mass375.04
IUPAC Name3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCC#Cc1ccccc1C(F)(F)F)c1cc(F)cc(F)c1
InChIInChI=1S/C16H10F5NO2S/c17-12-8-13(18)10-14(9-12)25(23,24)22-7-3-5-11-4-1-2-6-15(11)16(19,20)21/h1-2,4,6,8-10,22H,7H2
InChIKeyBNHBTDDTXCXONU-UHFFFAOYSA-N
XLogP3.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 90553921) is 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is O=S(=O)(NCC#Cc1ccccc1C(F)(F)F)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is BNHBTDDTXCXONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO2S/c17-12-8-13(18)10-14(9-12)25(23,24)22-7-3-5-11-4-1-2-6-15(11)16(19,20)21/h1-2,4,6,8-10,22H,7H2.
What are the key properties of 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 375.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90553921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).