3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide

C16H24FNO5S — CID 102562820

IUPAC3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide
SMILESCCOC(CC(=O)NC(C)c1ccc(S(C)(=O)=O)c(F)c1)OCC
InChIInChI=1S/C16H24FNO5S/c1-5-22-16(23-6-2)10-15(19)18-11(3)12-7-8-14(13(17)9-12)24(4,20)21/h7-9,11,16H,5-6,10H2,1-4H3,(H,18,19)
InChIKeyNDERSGWESBKBNT-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.20
Rot. Bonds9

About 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide

3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide (PubChem CID 102562820) has the molecular formula C16H24FNO5S and a molecular weight of 361.44 g/mol. Its IUPAC name is 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide
PubChem CID102562820
Molecular FormulaC16H24FNO5S
Molecular Weight361.44 g/mol
Exact Mass361.14
IUPAC Name3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide
SMILESCCOC(CC(=O)NC(C)c1ccc(S(C)(=O)=O)c(F)c1)OCC
InChIInChI=1S/C16H24FNO5S/c1-5-22-16(23-6-2)10-15(19)18-11(3)12-7-8-14(13(17)9-12)24(4,20)21/h7-9,11,16H,5-6,10H2,1-4H3,(H,18,19)
InChIKeyNDERSGWESBKBNT-UHFFFAOYSA-N
XLogP2.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
CID 119801244
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-phenylpropanamide
CID 119951982
2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylpentanamide
CID 119801243
4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119186415
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
CID 119333678
2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide
CID 71998989
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120635632
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119801231
1-(cyclobutylmethyl)-3-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]urea
CID 71990646
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-methylimidazole-2-carboxamide
CID 71989210
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide?
The IUPAC name of 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide (CID 102562820) is 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide.
What is the SMILES notation for 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide?
The canonical SMILES for 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide is CCOC(CC(=O)NC(C)c1ccc(S(C)(=O)=O)c(F)c1)OCC.
What is the InChIKey of 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide?
The InChIKey is NDERSGWESBKBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO5S/c1-5-22-16(23-6-2)10-15(19)18-11(3)12-7-8-14(13(17)9-12)24(4,20)21/h7-9,11,16H,5-6,10H2,1-4H3,(H,18,19).
What are the key properties of 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide?
3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide has a molecular weight of 361.44 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide is sourced from PubChem (CID 102562820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).