3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide

C17H17F2N3O4S — CID 53288438

IUPAC3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide
SMILESCC(C(=O)Nc1cccc(C(N)=O)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H17F2N3O4S/c1-10(17(24)21-12-5-3-4-11(8-12)16(20)23)22(27(2,25)26)13-6-7-14(18)15(19)9-13/h3-10H,1-2H3,(H2,20,23)(H,21,24)
InChIKeyILVQADIWNJRDQI-UHFFFAOYSA-N
MW397.40 g/mol
LogP1.86
Rot. Bonds6

About 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide

3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide (PubChem CID 53288438) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide.

Molecular Properties

Compound Name3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide
PubChem CID53288438
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Name3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide
SMILESCC(C(=O)Nc1cccc(C(N)=O)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H17F2N3O4S/c1-10(17(24)21-12-5-3-4-11(8-12)16(20)23)22(27(2,25)26)13-6-7-14(18)15(19)9-13/h3-10H,1-2H3,(H2,20,23)(H,21,24)
InChIKeyILVQADIWNJRDQI-UHFFFAOYSA-N
XLogP1.86
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 99131905
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 99131874
(2R)-N-(3-acetylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 8991470
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 99131979
2-(4-chloro-N-methylsulfonylanilino)-N-(3,4-difluorophenyl)propanamide
CID 2968294
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132661875
2-(3-fluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 53288513
methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99132598
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 99131983
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(9-ethylcarbazol-3-yl)propanamide
CID 133161286
(2R)-N-(3-bromophenyl)-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 1265285

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide?
The IUPAC name of 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide (CID 53288438) is 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide.
What is the SMILES notation for 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide?
The canonical SMILES for 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide is CC(C(=O)Nc1cccc(C(N)=O)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide?
The InChIKey is ILVQADIWNJRDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c1-10(17(24)21-12-5-3-4-11(8-12)16(20)23)22(27(2,25)26)13-6-7-14(18)15(19)9-13/h3-10H,1-2H3,(H2,20,23)(H,21,24).
What are the key properties of 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide?
3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide has a molecular weight of 397.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide is sourced from PubChem (CID 53288438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).