(5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide

C23H32N2O3S — CID 134954526

IUPAC(5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide
SMILESCC[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)CC1=C(C)[C@H](C(=O)N(C)C)C1(CC1)C2
InChIInChI=1S/C23H32N2O3S/c1-6-22-14-23(11-12-23)20(21(26)24(4)5)17(3)19(22)13-25(15-22)29(27,28)18-9-7-16(2)8-10-18/h7-10,20H,6,11-15H2,1-5H3/t20-,22-/m1/s1
InChIKeyJUHZILZLKFZAHZ-IFMALSPDSA-N
MW416.59 g/mol
LogP3.60
Rot. Bonds4

About (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide

(5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide (PubChem CID 134954526) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide.

Molecular Properties

Compound Name(5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide
PubChem CID134954526
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide
SMILESCC[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)CC1=C(C)[C@H](C(=O)N(C)C)C1(CC1)C2
InChIInChI=1S/C23H32N2O3S/c1-6-22-14-23(11-12-23)20(21(26)24(4)5)17(3)19(22)13-25(15-22)29(27,28)18-9-7-16(2)8-10-18/h7-10,20H,6,11-15H2,1-5H3/t20-,22-/m1/s1
InChIKeyJUHZILZLKFZAHZ-IFMALSPDSA-N
XLogP3.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide with MolForge

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Related Compounds

N-ethyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 2971751
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
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
(2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162650468
1-(3-Azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162659273
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
N,N-diethyl-1-[4-(5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-4-carboxamide
CID 3971017

Frequently Asked Questions

What is the IUPAC name of (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide?
The IUPAC name of (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide (CID 134954526) is (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide.
What is the SMILES notation for (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide?
The canonical SMILES for (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide is CC[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)CC1=C(C)[C@H](C(=O)N(C)C)C1(CC1)C2.
What is the InChIKey of (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide?
The InChIKey is JUHZILZLKFZAHZ-IFMALSPDSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-6-22-14-23(11-12-23)20(21(26)24(4)5)17(3)19(22)13-25(15-22)29(27,28)18-9-7-16(2)8-10-18/h7-10,20H,6,11-15H2,1-5H3/t20-,22-/m1/s1.
What are the key properties of (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide?
(5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide is sourced from PubChem (CID 134954526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).