3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide

C18H20FN3O4S — CID 53288176

IUPAC3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide
SMILESCCC(C(=O)Nc1cccc(C(N)=O)c1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C18H20FN3O4S/c1-3-15(18(24)21-13-8-6-7-12(11-13)17(20)23)22(27(2,25)26)16-10-5-4-9-14(16)19/h4-11,15H,3H2,1-2H3,(H2,20,23)(H,21,24)
InChIKeyBYOGOFGTQMQOID-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.11
Rot. Bonds7

About 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide

3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide (PubChem CID 53288176) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide.

Molecular Properties

Compound Name3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide
PubChem CID53288176
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide
SMILESCCC(C(=O)Nc1cccc(C(N)=O)c1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C18H20FN3O4S/c1-3-15(18(24)21-13-8-6-7-12(11-13)17(20)23)22(27(2,25)26)16-10-5-4-9-14(16)19/h4-11,15H,3H2,1-2H3,(H2,20,23)(H,21,24)
InChIKeyBYOGOFGTQMQOID-UHFFFAOYSA-N
XLogP2.11
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethoxyphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 53288278
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-pyridin-3-ylbutanamide
CID 95195829
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288310
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-methoxyphenyl)butanamide
CID 99132754
(2R)-N-(2-ethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132698
2-(2-fluoro-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 133166619
ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
CID 132670733
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523601
3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide
CID 53288438
(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132618
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53288449
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide
CID 99132848

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide?
The IUPAC name of 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide (CID 53288176) is 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide.
What is the SMILES notation for 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide?
The canonical SMILES for 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide is CCC(C(=O)Nc1cccc(C(N)=O)c1)N(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide?
The InChIKey is BYOGOFGTQMQOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-3-15(18(24)21-13-8-6-7-12(11-13)17(20)23)22(27(2,25)26)16-10-5-4-9-14(16)19/h4-11,15H,3H2,1-2H3,(H2,20,23)(H,21,24).
What are the key properties of 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide?
3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide has a molecular weight of 393.44 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide is sourced from PubChem (CID 53288176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).