N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide

C25H28N2O3S — CID 139092719

IUPACN-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide
SMILESCC(=O)N/C(=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC2=CCCC[C@H]21)c1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-18-12-14-22(15-13-18)31(29,30)27-16-21-10-6-7-11-23(21)24(17-27)25(26-19(2)28)20-8-4-3-5-9-20/h3-5,8-10,12-15,23H,6-7,11,16-17H2,1-2H3,(H,26,28)/b25-24+/t23-/m1/s1
InChIKeyCYFGQKPPQDGDAG-QTSZRPRMSA-N
MW436.58 g/mol
LogP4.27
Rot. Bonds4

About N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide

N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide (PubChem CID 139092719) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide
PubChem CID139092719
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC NameN-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide
SMILESCC(=O)N/C(=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC2=CCCC[C@H]21)c1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-18-12-14-22(15-13-18)31(29,30)27-16-21-10-6-7-11-23(21)24(17-27)25(26-19(2)28)20-8-4-3-5-9-20/h3-5,8-10,12-15,23H,6-7,11,16-17H2,1-2H3,(H,26,28)/b25-24+/t23-/m1/s1
InChIKeyCYFGQKPPQDGDAG-QTSZRPRMSA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[fluoro-(4-methylphenyl)methylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
CID 71722256
(4Z,4aR)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
CID 139092712
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylprop-1-enyl]-3,6-dihydro-2H-pyridine
CID 71483486
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156119
4-(2,2-diphenylethenylidene)-6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinoline
CID 24806942
(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
CID 177431926
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide?
The IUPAC name of N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide (CID 139092719) is N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide.
What is the SMILES notation for N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide?
The canonical SMILES for N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide is CC(=O)N/C(=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC2=CCCC[C@H]21)c1ccccc1.
What is the InChIKey of N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide?
The InChIKey is CYFGQKPPQDGDAG-QTSZRPRMSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-18-12-14-22(15-13-18)31(29,30)27-16-21-10-6-7-11-23(21)24(17-27)25(26-19(2)28)20-8-4-3-5-9-20/h3-5,8-10,12-15,23H,6-7,11,16-17H2,1-2H3,(H,26,28)/b25-24+/t23-/m1/s1.
What are the key properties of N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide?
N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide has a molecular weight of 436.58 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-phenylmethyl]acetamide is sourced from PubChem (CID 139092719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).