N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide

C14H12FNO2S2 — CID 90552645

IUPACN-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2ccccc2F)s1
InChIInChI=1S/C14H12FNO2S2/c1-11-8-9-14(19-11)20(17,18)16-10-4-6-12-5-2-3-7-13(12)15/h2-3,5,7-9,16H,10H2,1H3
InChIKeyKERSOQXLXQFYTL-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.53
Rot. Bonds3

About N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide

N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide (PubChem CID 90552645) has the molecular formula C14H12FNO2S2 and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide
PubChem CID90552645
Molecular FormulaC14H12FNO2S2
Molecular Weight309.39 g/mol
Exact Mass309.03
IUPAC NameN-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2ccccc2F)s1
InChIInChI=1S/C14H12FNO2S2/c1-11-8-9-14(19-11)20(17,18)16-10-4-6-12-5-2-3-7-13(12)15/h2-3,5,7-9,16H,10H2,1H3
InChIKeyKERSOQXLXQFYTL-UHFFFAOYSA-N
XLogP2.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide (CID 90552645) is N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)NCC#Cc2ccccc2F)s1.
What is the InChIKey of N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is KERSOQXLXQFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2S2/c1-11-8-9-14(19-11)20(17,18)16-10-4-6-12-5-2-3-7-13(12)15/h2-3,5,7-9,16H,10H2,1H3.
What are the key properties of N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide?
N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 309.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenyl)prop-2-ynyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 90552645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).