4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide

C12H18FN3O3S — CID 106336500

IUPAC4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide
SMILESCS(=O)(=O)NCCCNCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C12H18FN3O3S/c1-20(18,19)16-6-2-5-15-8-10-7-9(12(14)17)3-4-11(10)13/h3-4,7,15-16H,2,5-6,8H2,1H3,(H2,14,17)
InChIKeyQWWSBQFYSGMZSR-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.05
Rot. Bonds8

About 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide

4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide (PubChem CID 106336500) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide
PubChem CID106336500
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide
SMILESCS(=O)(=O)NCCCNCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C12H18FN3O3S/c1-20(18,19)16-6-2-5-15-8-10-7-9(12(14)17)3-4-11(10)13/h3-4,7,15-16H,2,5-6,8H2,1H3,(H2,14,17)
InChIKeyQWWSBQFYSGMZSR-UHFFFAOYSA-N
XLogP-0.05
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113487487
4-fluoro-3-[(2-methoxyethylamino)methyl]benzamide
CID 28565646
4-fluoro-3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 106309827
N-[3-[(2-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 103611752
3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide
CID 64570943
4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
CID 28583705
4-fluoro-3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzamide
CID 43567882
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide
CID 79099918
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
CID 114148481

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide?
The IUPAC name of 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide (CID 106336500) is 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide.
What is the SMILES notation for 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide?
The canonical SMILES for 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide is CS(=O)(=O)NCCCNCc1cc(C(N)=O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide?
The InChIKey is QWWSBQFYSGMZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-20(18,19)16-6-2-5-15-8-10-7-9(12(14)17)3-4-11(10)13/h3-4,7,15-16H,2,5-6,8H2,1H3,(H2,14,17).
What are the key properties of 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide?
4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide has a molecular weight of 303.36 g/mol, XLogP of -0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide is sourced from PubChem (CID 106336500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).