N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide

C20H18FNO4S2 — CID 90613051

IUPACN-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1F
InChIInChI=1S/C20H18FNO4S2/c1-2-26-18-10-9-16(12-17(18)21)28(24,25)22-13-15-8-11-19(27-15)20(23)14-6-4-3-5-7-14/h3-12,22H,2,13H2,1H3
InChIKeyWWVSDUSXJHDJDO-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.00
Rot. Bonds8

About N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide

N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide (PubChem CID 90613051) has the molecular formula C20H18FNO4S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide
PubChem CID90613051
Molecular FormulaC20H18FNO4S2
Molecular Weight419.50 g/mol
Exact Mass419.07
IUPAC NameN-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1F
InChIInChI=1S/C20H18FNO4S2/c1-2-26-18-10-9-16(12-17(18)21)28(24,25)22-13-15-8-11-19(27-15)20(23)14-6-4-3-5-7-14/h3-12,22H,2,13H2,1H3
InChIKeyWWVSDUSXJHDJDO-UHFFFAOYSA-N
XLogP4.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide (CID 90613051) is N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1F.
What is the InChIKey of N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The InChIKey is WWVSDUSXJHDJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S2/c1-2-26-18-10-9-16(12-17(18)21)28(24,25)22-13-15-8-11-19(27-15)20(23)14-6-4-3-5-7-14/h3-12,22H,2,13H2,1H3.
What are the key properties of N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide?
N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzoylthiophen-2-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide is sourced from PubChem (CID 90613051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).