3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide

C13H20FN3O3S — CID 62662394

IUPAC3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide
SMILESCCCNc1c(F)cccc1C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C13H20FN3O3S/c1-3-7-15-12-10(5-4-6-11(12)14)13(18)16-8-9-17-21(2,19)20/h4-6,15,17H,3,7-9H2,1-2H3,(H,16,18)
InChIKeyKEQKEKCQRUFASF-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.93
Rot. Bonds8

About 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide

3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide (PubChem CID 62662394) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide
PubChem CID62662394
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide
SMILESCCCNc1c(F)cccc1C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C13H20FN3O3S/c1-3-7-15-12-10(5-4-6-11(12)14)13(18)16-8-9-17-21(2,19)20/h4-6,15,17H,3,7-9H2,1-2H3,(H,16,18)
InChIKeyKEQKEKCQRUFASF-UHFFFAOYSA-N
XLogP0.93
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.93
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

N-[2-(carbamoylamino)ethyl]-3-fluoro-2-(propylamino)benzamide
CID 83115693
N-[2-(methanesulfonamido)ethyl]-2-(propylamino)pyridine-3-carboxamide
CID 62168878
N-(2,2-dimethylbutyl)-3-fluoro-2-(propylamino)benzamide
CID 103464511
3-fluoro-2-hydrazinyl-N-[3-(methanesulfonamido)propyl]benzamide
CID 114175770
N-[2-(dimethylamino)propyl]-3-fluoro-2-(propylamino)benzamide
CID 62660881
3-fluoro-2-(propylamino)-N-(pyridin-4-ylmethyl)benzamide
CID 62649386
2-(ethylamino)-N-[2-(ethylsulfamoyl)ethyl]-3-fluorobenzamide
CID 106342576
N-ethyl-2-(ethylamino)-3-fluorobenzamide
CID 62648907
N-cyclobutyl-3-fluoro-2-(propylamino)benzamide
CID 62662485
N-(4-chlorophenyl)-3-fluoro-2-(propylamino)benzamide
CID 63501108
3-fluoro-2-(propylamino)-N-pyridin-4-ylbenzamide
CID 62650270
3-fluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(propylamino)benzamide
CID 106408836

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide?
The IUPAC name of 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide (CID 62662394) is 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide.
What is the SMILES notation for 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide?
The canonical SMILES for 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide is CCCNc1c(F)cccc1C(=O)NCCNS(C)(=O)=O.
What is the InChIKey of 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide?
The InChIKey is KEQKEKCQRUFASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-3-7-15-12-10(5-4-6-11(12)14)13(18)16-8-9-17-21(2,19)20/h4-6,15,17H,3,7-9H2,1-2H3,(H,16,18).
What are the key properties of 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide?
3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide has a molecular weight of 317.39 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(methanesulfonamido)ethyl]-2-(propylamino)benzamide is sourced from PubChem (CID 62662394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).