4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide

C23H22FN3O4S2 — CID 18904303

IUPAC4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H22FN3O4S2/c1-2-21(23(29)26-17-10-12-20(13-11-17)33(25,30)31)32-19-5-3-4-18(14-19)27-22(28)15-6-8-16(24)9-7-15/h3-14,21H,2H2,1H3,(H,26,29)(H,27,28)(H2,25,30,31)
InChIKeyYBVRHJQFZVKMFA-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.23
Rot. Bonds8

About 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18904303) has the molecular formula C23H22FN3O4S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
PubChem CID18904303
Molecular FormulaC23H22FN3O4S2
Molecular Weight487.58 g/mol
Exact Mass487.10
IUPAC Name4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H22FN3O4S2/c1-2-21(23(29)26-17-10-12-20(13-11-17)33(25,30)31)32-19-5-3-4-18(14-19)27-22(28)15-6-8-16(24)9-7-15/h3-14,21H,2H2,1H3,(H,26,29)(H,27,28)(H2,25,30,31)
InChIKeyYBVRHJQFZVKMFA-UHFFFAOYSA-N
XLogP4.23
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902863
4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18913102
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 18901711
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906879
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902287
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18913104
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896019

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide (CID 18904303) is 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is YBVRHJQFZVKMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S2/c1-2-21(23(29)26-17-10-12-20(13-11-17)33(25,30)31)32-19-5-3-4-18(14-19)27-22(28)15-6-8-16(24)9-7-15/h3-14,21H,2H2,1H3,(H,26,29)(H,27,28)(H2,25,30,31).
What are the key properties of 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 487.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18904303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).