N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

C21H27F2N3O3S2 — CID 55954994

IUPACN-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCN(C)c1ccccc1F
InChIInChI=1S/C21H27F2N3O3S2/c1-26(19-10-5-3-8-16(19)22)14-7-13-24-21(27)18(12-15-30-2)25-31(28,29)20-11-6-4-9-17(20)23/h3-6,8-11,18,25H,7,12-15H2,1-2H3,(H,24,27)
InChIKeyAVGHDIQTUBKJKD-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.01
Rot. Bonds12

About N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 55954994) has the molecular formula C21H27F2N3O3S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID55954994
Molecular FormulaC21H27F2N3O3S2
Molecular Weight471.60 g/mol
Exact Mass471.15
IUPAC NameN-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCN(C)c1ccccc1F
InChIInChI=1S/C21H27F2N3O3S2/c1-26(19-10-5-3-8-16(19)22)14-7-13-24-21(27)18(12-15-30-2)25-31(28,29)20-11-6-4-9-17(20)23/h3-6,8-11,18,25H,7,12-15H2,1-2H3,(H,24,27)
InChIKeyAVGHDIQTUBKJKD-UHFFFAOYSA-N
XLogP3.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55635522
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
(2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55953589
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55527382
(2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide
CID 41136094
N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55724599
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55340951
2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 24687371
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 26873336
N-(4-butylphenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24537921
3-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-2-methylbutanamide;dihydrochloride
CID 120503280

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 55954994) is N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCN(C)c1ccccc1F.
What is the InChIKey of N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is AVGHDIQTUBKJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3S2/c1-26(19-10-5-3-8-16(19)22)14-7-13-24-21(27)18(12-15-30-2)25-31(28,29)20-11-6-4-9-17(20)23/h3-6,8-11,18,25H,7,12-15H2,1-2H3,(H,24,27).
What are the key properties of N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 471.60 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55954994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).