4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

C26H28FN3O4S — CID 4883770

IUPAC4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-18(2)24(28-25(31)20-7-10-22(27)11-8-20)26(32)29-13-15-30(16-14-29)35(33,34)23-12-9-19-5-3-4-6-21(19)17-23/h3-12,17-18,24H,13-16H2,1-2H3,(H,28,31)
InChIKeyORTROPKFHQKPOD-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.27
Rot. Bonds6

About 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 4883770) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
PubChem CID4883770
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-18(2)24(28-25(31)20-7-10-22(27)11-8-20)26(32)29-13-15-30(16-14-29)35(33,34)23-12-9-19-5-3-4-6-21(19)17-23/h3-12,17-18,24H,13-16H2,1-2H3,(H,28,31)
InChIKeyORTROPKFHQKPOD-UHFFFAOYSA-N
XLogP3.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
2,6-difluoro-N-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41091567
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503
4-fluoro-N-[3-methyl-1-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 16623116
(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119678251
4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
CID 43005167
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 24537444
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9051085
N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (CID 4883770) is 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The InChIKey is ORTROPKFHQKPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-18(2)24(28-25(31)20-7-10-22(27)11-8-20)26(32)29-13-15-30(16-14-29)35(33,34)23-12-9-19-5-3-4-6-21(19)17-23/h3-12,17-18,24H,13-16H2,1-2H3,(H,28,31).
What are the key properties of 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 497.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4883770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).