N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide

C17H18FNO3S — CID 71994782

IUPACN-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide
SMILESCCOc1c(F)cccc1C(=O)NCCS(=O)c1ccccc1
InChIInChI=1S/C17H18FNO3S/c1-2-22-16-14(9-6-10-15(16)18)17(20)19-11-12-23(21)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyDKNBHZXSCILBGQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.76
Rot. Bonds7

About N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide

N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide (PubChem CID 71994782) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide
PubChem CID71994782
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC NameN-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide
SMILESCCOc1c(F)cccc1C(=O)NCCS(=O)c1ccccc1
InChIInChI=1S/C17H18FNO3S/c1-2-22-16-14(9-6-10-15(16)18)17(20)19-11-12-23(21)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyDKNBHZXSCILBGQ-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-N-[2-(ethylamino)ethyl]-3-fluorobenzamide;hydrochloride
CID 119505079
4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid
CID 119170570
cis-(1S,3R)-3-[(2-ethoxy-3-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676191
4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247043
N-[(3-acetamidophenyl)methyl]-2-ethoxy-3-fluorobenzamide
CID 71995172
5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
CID 96515517
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-ethoxy-3-fluorobenzamide
CID 99812912
2-ethoxy-3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide
CID 120888755
N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]naphthalene-1-carboxamide
CID 108573152
2-ethoxy-3-fluoro-N-pyrazin-2-ylbenzamide
CID 86794505
N-(4-chloro-2-hydroxyphenyl)-2-ethoxy-3-fluorobenzamide
CID 75432259
4-(cyclopropylmethoxy)-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
CID 95618513

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide?
The IUPAC name of N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide (CID 71994782) is N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide.
What is the SMILES notation for N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide?
The canonical SMILES for N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide is CCOc1c(F)cccc1C(=O)NCCS(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide?
The InChIKey is DKNBHZXSCILBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-2-22-16-14(9-6-10-15(16)18)17(20)19-11-12-23(21)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,20).
What are the key properties of N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide?
N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide is sourced from PubChem (CID 71994782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).