N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide

C14H20FNO2S — CID 107035417

IUPACN-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide
SMILESCCCCOCCCNC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C14H20FNO2S/c1-2-3-8-18-9-4-7-16-14(17)11-5-6-12(15)13(19)10-11/h5-6,10,19H,2-4,7-9H2,1H3,(H,16,17)
InChIKeyKJVZOYPRFBTBGZ-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.05
Rot. Bonds8

About N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide

N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide (PubChem CID 107035417) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide
PubChem CID107035417
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC NameN-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide
SMILESCCCCOCCCNC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C14H20FNO2S/c1-2-3-8-18-9-4-7-16-14(17)11-5-6-12(15)13(19)10-11/h5-6,10,19H,2-4,7-9H2,1H3,(H,16,17)
InChIKeyKJVZOYPRFBTBGZ-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-propyl-3-sulfanylbenzamide
CID 107019371
4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide
CID 114009456
N-(3-butoxypropyl)-3-hydroxy-4-iodobenzamide
CID 104627387
N-[2-(diethylamino)ethyl]-4-fluoro-3-sulfanylbenzamide
CID 107019684
N-(2-butoxyethyl)-3,5-difluoro-4-hydrazinylbenzamide
CID 63186654
3,4-difluoro-N-heptylbenzamide
CID 91717416
N-(2-cyclopentyloxyethyl)-4-fluoro-3-sulfanylbenzamide
CID 107030113
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide
CID 106248577
N-[2-(3-butoxypropylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 27682949
3,5-diamino-N-(3-butoxypropyl)benzamide
CID 115597711
4-fluoro-3-sulfanyl-N-(3,3,3-trifluoropropyl)benzamide
CID 107029487
3-amino-N-(3-butoxypropyl)-4-propoxybenzamide
CID 110496597

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide?
The IUPAC name of N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide (CID 107035417) is N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide.
What is the SMILES notation for N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide?
The canonical SMILES for N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide is CCCCOCCCNC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide?
The InChIKey is KJVZOYPRFBTBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-2-3-8-18-9-4-7-16-14(17)11-5-6-12(15)13(19)10-11/h5-6,10,19H,2-4,7-9H2,1H3,(H,16,17).
What are the key properties of N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide?
N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide has a molecular weight of 285.38 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide is sourced from PubChem (CID 107035417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).