N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide

C20H17FN2O3S — CID 90574680

IUPACN-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide
SMILESCc1ccc2cccc(S(=O)(=O)NCC#CCOc3ccccc3F)c2n1
InChIInChI=1S/C20H17FN2O3S/c1-15-11-12-16-7-6-10-19(20(16)23-15)27(24,25)22-13-4-5-14-26-18-9-3-2-8-17(18)21/h2-3,6-12,22H,13-14H2,1H3
InChIKeyOBQCSANEYSIFLX-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.04
Rot. Bonds5

About N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide

N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide (PubChem CID 90574680) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide
PubChem CID90574680
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC NameN-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide
SMILESCc1ccc2cccc(S(=O)(=O)NCC#CCOc3ccccc3F)c2n1
InChIInChI=1S/C20H17FN2O3S/c1-15-11-12-16-7-6-10-19(20(16)23-15)27(24,25)22-13-4-5-14-26-18-9-3-2-8-17(18)21/h2-3,6-12,22H,13-14H2,1H3
InChIKeyOBQCSANEYSIFLX-UHFFFAOYSA-N
XLogP3.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide?
The IUPAC name of N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide (CID 90574680) is N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide is Cc1ccc2cccc(S(=O)(=O)NCC#CCOc3ccccc3F)c2n1.
What is the InChIKey of N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide?
The InChIKey is OBQCSANEYSIFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-15-11-12-16-7-6-10-19(20(16)23-15)27(24,25)22-13-4-5-14-26-18-9-3-2-8-17(18)21/h2-3,6-12,22H,13-14H2,1H3.
What are the key properties of N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide?
N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide has a molecular weight of 384.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methylquinoline-8-sulfonamide is sourced from PubChem (CID 90574680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).