[(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone

C22H30N2O3S — CID 134946952

IUPAC[(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]2(C)CC[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C22H30N2O3S/c1-16-6-8-18(9-7-16)28(26,27)24-14-20-17(2)19(10-11-22(20,3)15-24)21(25)23-12-4-5-13-23/h6-9,19H,4-5,10-15H2,1-3H3/t19-,22-/m0/s1
InChIKeySIUXYTVROFMUOI-UGKGYDQZSA-N
MW402.56 g/mol
LogP3.35
Rot. Bonds3

About [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone

[(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 134946952) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID134946952
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name[(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]2(C)CC[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C22H30N2O3S/c1-16-6-8-18(9-7-16)28(26,27)24-14-20-17(2)19(10-11-22(20,3)15-24)21(25)23-12-4-5-13-23/h6-9,19H,4-5,10-15H2,1-3H3/t19-,22-/m0/s1
InChIKeySIUXYTVROFMUOI-UGKGYDQZSA-N
XLogP3.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

N-ethyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 2971751
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-propylbenzenesulfonamide
CID 653436
N-isopropyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 978022
4-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 3156904
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide
CID 132961426
4-{4-[(Diethylamino)sulfonyl]phenyl}pyrrolidin-2-one
CID 2973461
N-isobutyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 976884
4-(4-Tert-butylphenylsulfonyl)-2-cyclobutylpiperazine-1-carbaldehyde
CID 9441303
N-tert-butyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 900785
4-tert-butyl-N-[2-(4-sulfamoylphenyl)ethyl]cyclohexane-1-carboxamide
CID 2161698

Frequently Asked Questions

What is the IUPAC name of [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone (CID 134946952) is [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone is CC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]2(C)CC[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SIUXYTVROFMUOI-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-16-6-8-18(9-7-16)28(26,27)24-14-20-17(2)19(10-11-22(20,3)15-24)21(25)23-12-4-5-13-23/h6-9,19H,4-5,10-15H2,1-3H3/t19-,22-/m0/s1.
What are the key properties of [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone?
[(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 402.56 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134946952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).