2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide

C13H15FN2O4S — CID 60821598

IUPAC2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H15FN2O4S/c1-21(19,20)16-7-6-15-13(18)11-5-4-10(3-2-8-17)9-12(11)14/h4-5,9,16-17H,6-8H2,1H3,(H,15,18)
InChIKeyBMISYPGBJPGCOX-UHFFFAOYSA-N
MW314.34 g/mol
LogP-0.55
Rot. Bonds5

About 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 60821598) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID60821598
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H15FN2O4S/c1-21(19,20)16-7-6-15-13(18)11-5-4-10(3-2-8-17)9-12(11)14/h4-5,9,16-17H,6-8H2,1H3,(H,15,18)
InChIKeyBMISYPGBJPGCOX-UHFFFAOYSA-N
XLogP-0.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 106240624
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247
N-benzyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60817211
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
N-(cyclobutylmethyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816128
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60820953
N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60821595

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide (CID 60821598) is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide is CS(=O)(=O)NCCNC(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is BMISYPGBJPGCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-21(19,20)16-7-6-15-13(18)11-5-4-10(3-2-8-17)9-12(11)14/h4-5,9,16-17H,6-8H2,1H3,(H,15,18).
What are the key properties of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide?
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide has a molecular weight of 314.34 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 60821598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).