N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide

C23H19FN2O3S2 — CID 18585984

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H19FN2O3S2/c24-16-11-13-17(14-12-16)31(28,29)15-5-10-22(27)25-19-7-2-1-6-18(19)23-26-20-8-3-4-9-21(20)30-23/h1-4,6-9,11-14H,5,10,15H2,(H,25,27)
InChIKeyCJIVVZDFPMEBNU-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.30
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 18585984) has the molecular formula C23H19FN2O3S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID18585984
Molecular FormulaC23H19FN2O3S2
Molecular Weight454.55 g/mol
Exact Mass454.08
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H19FN2O3S2/c24-16-11-13-17(14-12-16)31(28,29)15-5-10-22(27)25-19-7-2-1-6-18(19)23-26-20-8-3-4-9-21(20)30-23/h1-4,6-9,11-14H,5,10,15H2,(H,25,27)
InChIKeyCJIVVZDFPMEBNU-UHFFFAOYSA-N
XLogP5.30
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 55757331
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16799530
4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide
CID 18585740
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 135732206
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26708481
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586047
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 135732201
(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)propanamide
CID 9361546
2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
CID 131973516
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-(4-methylphenyl)sulfonylbutanamide
CID 18585805

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide (CID 18585984) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide is O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is CJIVVZDFPMEBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S2/c24-16-11-13-17(14-12-16)31(28,29)15-5-10-22(27)25-19-7-2-1-6-18(19)23-26-20-8-3-4-9-21(20)30-23/h1-4,6-9,11-14H,5,10,15H2,(H,25,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 454.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 18585984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).