(4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline

C18H22FNO2S — CID 71722403

IUPAC(4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
SMILESC/C(F)=C1/CN(S(=O)(=O)c2ccc(C)cc2)CC2=CCCCC21
InChIInChI=1S/C18H22FNO2S/c1-13-7-9-16(10-8-13)23(21,22)20-11-15-5-3-4-6-17(15)18(12-20)14(2)19/h5,7-10,17H,3-4,6,11-12H2,1-2H3/b18-14+
InChIKeyGYXDZTGWTKATOB-NBVRZTHBSA-N
MW335.44 g/mol
LogP3.97
Rot. Bonds2

About (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline

(4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline (PubChem CID 71722403) has the molecular formula C18H22FNO2S and a molecular weight of 335.44 g/mol. Its IUPAC name is (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline.

Molecular Properties

Compound Name(4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
PubChem CID71722403
Molecular FormulaC18H22FNO2S
Molecular Weight335.44 g/mol
Exact Mass335.14
IUPAC Name(4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
SMILESC/C(F)=C1/CN(S(=O)(=O)c2ccc(C)cc2)CC2=CCCCC21
InChIInChI=1S/C18H22FNO2S/c1-13-7-9-16(10-8-13)23(21,22)20-11-15-5-3-4-6-17(15)18(12-20)14(2)19/h5,7-10,17H,3-4,6,11-12H2,1-2H3/b18-14+
InChIKeyGYXDZTGWTKATOB-NBVRZTHBSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline with MolForge

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Related Compounds

Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-
CID 276460
p-Toluenesulfonamide, N,N-diethyl-
CID 69539
N,3-Dimethyl-N-((1R)-1-methyl-3-(4-methyl-1-piperidinyl)propyl)benzenesulfonamide
CID 5312148
1-Methyl-4-(para-tolylsulfonyl)-piperazine
CID 269717
4-Methyl-1-(phenylsulfonyl)piperidine
CID 761422
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
4-Methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 2911561
50487-72-4
CID 351447
Ditolamide
CID 208847
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
1-(3-Fluorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 764400

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
The IUPAC name of (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline (CID 71722403) is (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline.
What is the SMILES notation for (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
The canonical SMILES for (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline is C/C(F)=C1/CN(S(=O)(=O)c2ccc(C)cc2)CC2=CCCCC21.
What is the InChIKey of (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
The InChIKey is GYXDZTGWTKATOB-NBVRZTHBSA-N. The full InChI is InChI=1S/C18H22FNO2S/c1-13-7-9-16(10-8-13)23(21,22)20-11-15-5-3-4-6-17(15)18(12-20)14(2)19/h5,7-10,17H,3-4,6,11-12H2,1-2H3/b18-14+.
What are the key properties of (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline?
(4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline has a molecular weight of 335.44 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline is sourced from PubChem (CID 71722403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).