N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide

C12H18N2O4S — CID 11449041

IUPACN-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
SMILESCC1=CC(C)[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-6-5-7(2)10(13-19(4,17)18)9-8(6)11(15)14(3)12(9)16/h5-6,8-10,13H,1-4H3/t6?,8-,9-,10+/m0/s1
InChIKeyRNNPODGWAFMWJF-BTPSSZJASA-N
MW286.35 g/mol
LogP-0.27
Rot. Bonds2

About N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide

N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide (PubChem CID 11449041) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
PubChem CID11449041
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
SMILESCC1=CC(C)[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-6-5-7(2)10(13-19(4,17)18)9-8(6)11(15)14(3)12(9)16/h5-6,8-10,13H,1-4H3/t6?,8-,9-,10+/m0/s1
InChIKeyRNNPODGWAFMWJF-BTPSSZJASA-N
XLogP-0.27
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 12073382
N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
CID 16664498
N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 56602310
N-[(3aS,4S,7S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
CID 101748231
N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 139190727
N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 11242518
N-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetamide
CID 9834433
N-(6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetamide
CID 9877864
N-(5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetamide
CID 9878443
N-(2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetamide
CID 9899709
N-(5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetamide
CID 9921055
N-[(3aS,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 12073376

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide?
The IUPAC name of N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide (CID 11449041) is N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide is CC1=CC(C)[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide?
The InChIKey is RNNPODGWAFMWJF-BTPSSZJASA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-6-5-7(2)10(13-19(4,17)18)9-8(6)11(15)14(3)12(9)16/h5-6,8-10,13H,1-4H3/t6?,8-,9-,10+/m0/s1.
What are the key properties of N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide?
N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide has a molecular weight of 286.35 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide is sourced from PubChem (CID 11449041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).