2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide

C16H17F6NO2S2 — CID 87199073

IUPAC2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide
SMILESCc1c(N(CCCCC(F)(F)F)S(=O)(=O)CC(F)(F)F)sc2ccccc12
InChIInChI=1S/C16H17F6NO2S2/c1-11-12-6-2-3-7-13(12)26-14(11)23(9-5-4-8-15(17,18)19)27(24,25)10-16(20,21)22/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyQPQCZPUEFGXBQU-UHFFFAOYSA-N
MW433.44 g/mol
LogP5.64
Rot. Bonds7

About 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide

2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide (PubChem CID 87199073) has the molecular formula C16H17F6NO2S2 and a molecular weight of 433.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide
PubChem CID87199073
Molecular FormulaC16H17F6NO2S2
Molecular Weight433.44 g/mol
Exact Mass433.06
IUPAC Name2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide
SMILESCc1c(N(CCCCC(F)(F)F)S(=O)(=O)CC(F)(F)F)sc2ccccc12
InChIInChI=1S/C16H17F6NO2S2/c1-11-12-6-2-3-7-13(12)26-14(11)23(9-5-4-8-15(17,18)19)27(24,25)10-16(20,21)22/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyQPQCZPUEFGXBQU-UHFFFAOYSA-N
XLogP5.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide (CID 87199073) is 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide is Cc1c(N(CCCCC(F)(F)F)S(=O)(=O)CC(F)(F)F)sc2ccccc12.
What is the InChIKey of 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide?
The InChIKey is QPQCZPUEFGXBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO2S2/c1-11-12-6-2-3-7-13(12)26-14(11)23(9-5-4-8-15(17,18)19)27(24,25)10-16(20,21)22/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide?
2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide has a molecular weight of 433.44 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide is sourced from PubChem (CID 87199073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).