4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide

C12H16FNO3S — CID 106248577

IUPAC4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide
SMILESCOCC(O)CCNC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C12H16FNO3S/c1-17-7-9(15)4-5-14-12(16)8-2-3-10(13)11(18)6-8/h2-3,6,9,15,18H,4-5,7H2,1H3,(H,14,16)
InChIKeyMPSSLIUGUMZQPH-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.24
Rot. Bonds6

About 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide

4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide (PubChem CID 106248577) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide
PubChem CID106248577
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide
SMILESCOCC(O)CCNC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C12H16FNO3S/c1-17-7-9(15)4-5-14-12(16)8-2-3-10(13)11(18)6-8/h2-3,6,9,15,18H,4-5,7H2,1H3,(H,14,16)
InChIKeyMPSSLIUGUMZQPH-UHFFFAOYSA-N
XLogP1.24
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-propyl-3-sulfanylbenzamide
CID 107019371
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
4-amino-N-(3-hydroxy-4-methoxybutyl)-3-iodobenzamide
CID 112750978
4-amino-3-chloro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162951
3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162952
N-(3-hydroxy-4-methoxybutyl)-1H-indole-6-carboxamide
CID 103877617
2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243310
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-4-methylbenzamide
CID 103876983
N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide
CID 107035417
3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106246225
3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 103876697
2-chloro-N-(3-hydroxy-4-methoxybutyl)pyridine-4-carboxamide
CID 103877191

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide (CID 106248577) is 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide is COCC(O)CCNC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide?
The InChIKey is MPSSLIUGUMZQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-17-7-9(15)4-5-14-12(16)8-2-3-10(13)11(18)6-8/h2-3,6,9,15,18H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide?
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide has a molecular weight of 273.33 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide is sourced from PubChem (CID 106248577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).