N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide

C22H27N3O5S — CID 41470228

IUPACN-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O5S/c26-20(12-15-25-21(27)18-8-4-5-9-19(18)22(25)28)24-13-10-16(11-14-24)23-31(29,30)17-6-2-1-3-7-17/h1-7,16,18-19,23H,8-15H2/t18-,19+
InChIKeyNJPNUCMJQFVLFA-KDURUIRLSA-N
MW445.54 g/mol
LogP1.30
Rot. Bonds6

About N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide

N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 41470228) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide
PubChem CID41470228
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O5S/c26-20(12-15-25-21(27)18-8-4-5-9-19(18)22(25)28)24-13-10-16(11-14-24)23-31(29,30)17-6-2-1-3-7-17/h1-7,16,18-19,23H,8-15H2/t18-,19+
InChIKeyNJPNUCMJQFVLFA-KDURUIRLSA-N
XLogP1.30
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-[3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2456788
N-[1-(4-cyclohexylbutanoyl)piperidin-4-yl]benzenesulfonamide
CID 33163817
N-[1-(2-methoxyacetyl)piperidin-4-yl]benzenesulfonamide
CID 33295550
N-[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 108564737
1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 47009647
(3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51655336
(3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51571973
2-[3-[4-(dimethylsulfamoylamino)piperidin-1-yl]-3-oxopropyl]-1,3-dioxoisoindole
CID 108564716
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4017135
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92543665
4-tert-butyl-N-[1-(3-phenylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108566073
6-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-6-oxohexanoic acid
CID 139613522

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide (CID 41470228) is N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is NJPNUCMJQFVLFA-KDURUIRLSA-N. The full InChI is InChI=1S/C22H27N3O5S/c26-20(12-15-25-21(27)18-8-4-5-9-19(18)22(25)28)24-13-10-16(11-14-24)23-31(29,30)17-6-2-1-3-7-17/h1-7,16,18-19,23H,8-15H2/t18-,19+.
What are the key properties of N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide?
N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 41470228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).