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

C22H30N2O3S — CID 134954527

IUPAC(5S,7aS)-7a-ethyl-N,N-dimethyl-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@H](C(=O)N(C)C)C1(CC1)C2
InChIInChI=1S/C22H30N2O3S/c1-5-21-14-22(10-11-22)19(20(25)23(3)4)12-17(21)13-24(15-21)28(26,27)18-8-6-16(2)7-9-18/h6-9,12,19H,5,10-11,13-15H2,1-4H3/t19-,21-/m1/s1
InChIKeyLTDVALGEXBVDPV-TZIWHRDSSA-N
MW402.56 g/mol
LogP3.21
Rot. Bonds4

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

(5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide (PubChem CID 134954527) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide.

Molecular Properties

Compound Name(5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide
PubChem CID134954527
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(5S,7aS)-7a-ethyl-N,N-dimethyl-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@H](C(=O)N(C)C)C1(CC1)C2
InChIInChI=1S/C22H30N2O3S/c1-5-21-14-22(10-11-22)19(20(25)23(3)4)12-17(21)13-24(15-21)28(26,27)18-8-6-16(2)7-9-18/h6-9,12,19H,5,10-11,13-15H2,1-4H3/t19-,21-/m1/s1
InChIKeyLTDVALGEXBVDPV-TZIWHRDSSA-N
XLogP3.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
2-Cyclopentyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2673930
2-Methylcyclopropyl 4-{[4-(methylethyl)phenyl]sulfonyl}piperazinyl ketone
CID 17191243
N-[2-[4-(dimethylsulfamoyl)phenyl]ethyl]-N-ethyl-5-phenylpentanamide
CID 142727594

Frequently Asked Questions

What is the IUPAC name of (5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide?
The IUPAC name of (5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide (CID 134954527) is (5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide.
What is the SMILES notation for (5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide?
The canonical SMILES for (5S,7aS)-7a-ethyl-N,N-dimethyl-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@H](C(=O)N(C)C)C1(CC1)C2.
What is the InChIKey of (5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide?
The InChIKey is LTDVALGEXBVDPV-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-5-21-14-22(10-11-22)19(20(25)23(3)4)12-17(21)13-24(15-21)28(26,27)18-8-6-16(2)7-9-18/h6-9,12,19H,5,10-11,13-15H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of (5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide?
(5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide is sourced from PubChem (CID 134954527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).