2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide

C18H19FN2O5S — CID 24750314

IUPAC2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(OCCCO)ccc1Sc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN2O5S/c1-20(2)18(23)14-11-13(26-9-3-8-22)5-7-16(14)27-17-6-4-12(19)10-15(17)21(24)25/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeyYWIOWCNEDKEOLI-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.35
Rot. Bonds8

About 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide

2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide (PubChem CID 24750314) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide
PubChem CID24750314
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(OCCCO)ccc1Sc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN2O5S/c1-20(2)18(23)14-11-13(26-9-3-8-22)5-7-16(14)27-17-6-4-12(19)10-15(17)21(24)25/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeyYWIOWCNEDKEOLI-UHFFFAOYSA-N
XLogP3.35
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide
CID 24750202
2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide
CID 24773723
3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol
CID 24750081
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione
CID 19692212
2-(2,5-dichlorophenyl)sulfanyl-5-fluoro-N,N-dimethylbenzamide
CID 1201721
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
5-butoxy-2-nitrobenzamide
CID 70418423
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
CID 24749717
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide?
The IUPAC name of 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide (CID 24750314) is 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide?
The canonical SMILES for 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(OCCCO)ccc1Sc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide?
The InChIKey is YWIOWCNEDKEOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-20(2)18(23)14-11-13(26-9-3-8-22)5-7-16(14)27-17-6-4-12(19)10-15(17)21(24)25/h4-7,10-11,22H,3,8-9H2,1-2H3.
What are the key properties of 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide?
2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide has a molecular weight of 394.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide is sourced from PubChem (CID 24750314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).