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

C13H16FN3O3S — CID 60822006

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C13H16FN3O3S/c1-21(19,20)17-8-7-16-13(18)11-5-4-10(3-2-6-15)9-12(11)14/h4-5,9,17H,6-8,15H2,1H3,(H,16,18)
InChIKeyFKTHMWWLWVFQKE-UHFFFAOYSA-N
MW313.35 g/mol
LogP-0.59
Rot. Bonds5

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

4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 60822006) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID60822006
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C13H16FN3O3S/c1-21(19,20)17-8-7-16-13(18)11-5-4-10(3-2-6-15)9-12(11)14/h4-5,9,17H,6-8,15H2,1H3,(H,16,18)
InChIKeyFKTHMWWLWVFQKE-UHFFFAOYSA-N
XLogP-0.59
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.59
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

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60821598
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822004
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea
CID 116529603
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414978
4-(3-aminoprop-1-ynyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-fluorobenzamide
CID 65482558
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422440

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide (CID 60822006) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide is CS(=O)(=O)NCCNC(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is FKTHMWWLWVFQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-21(19,20)17-8-7-16-13(18)11-5-4-10(3-2-6-15)9-12(11)14/h4-5,9,17H,6-8,15H2,1H3,(H,16,18).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide has a molecular weight of 313.35 g/mol, XLogP of -0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 60822006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).