N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide

C22H25FN2O4S — CID 93239022

IUPACN-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@](O)(c4cccc(F)c4)[C@@H]3C2)cc1
InChIInChI=1S/C22H25FN2O4S/c1-15(26)24-19-7-9-20(10-8-19)30(28,29)25-13-16-4-3-11-22(27,21(16)14-25)17-5-2-6-18(23)12-17/h2,5-10,12,16,21,27H,3-4,11,13-14H2,1H3,(H,24,26)/t16-,21+,22-/m0/s1
InChIKeyPLUKOMPHUIBSRS-USCONSEESA-N
MW432.52 g/mol
LogP3.09
Rot. Bonds4

About N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide

N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide (PubChem CID 93239022) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
PubChem CID93239022
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC NameN-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@](O)(c4cccc(F)c4)[C@@H]3C2)cc1
InChIInChI=1S/C22H25FN2O4S/c1-15(26)24-19-7-9-20(10-8-19)30(28,29)25-13-16-4-3-11-22(27,21(16)14-25)17-5-2-6-18(23)12-17/h2,5-10,12,16,21,27H,3-4,11,13-14H2,1H3,(H,24,26)/t16-,21+,22-/m0/s1
InChIKeyPLUKOMPHUIBSRS-USCONSEESA-N
XLogP3.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[[(3aR,7R,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
CID 124798107
N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
CID 124798108
N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide
CID 95801381
(3aR,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 124807477
1-(3-fluorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)cyclopentane-1-carboxamide
CID 9453348
(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 124796759
N-[4-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonylphenyl]acetamide
CID 90593215
2-cyclohexyl-1-(3-fluorophenyl)cyclohexan-1-ol
CID 60794928
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526230
2-(3-fluorophenoxy)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 8700396

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide (CID 93239022) is N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@](O)(c4cccc(F)c4)[C@@H]3C2)cc1.
What is the InChIKey of N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide?
The InChIKey is PLUKOMPHUIBSRS-USCONSEESA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-15(26)24-19-7-9-20(10-8-19)30(28,29)25-13-16-4-3-11-22(27,21(16)14-25)17-5-2-6-18(23)12-17/h2,5-10,12,16,21,27H,3-4,11,13-14H2,1H3,(H,24,26)/t16-,21+,22-/m0/s1.
What are the key properties of N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide?
N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide has a molecular weight of 432.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 93239022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).