5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide

C19H25ClN2O3S — CID 9295319

IUPAC5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)ccc1Cl
InChIInChI=1S/C19H25ClN2O3S/c1-2-10-21-26(24,25)18-12-15(7-8-17(18)20)19(23)22-11-9-14-5-3-4-6-16(14)13-22/h2,7-8,12,14,16,21H,1,3-6,9-11,13H2/t14-,16-/m1/s1
InChIKeyLAVSKMJDVNMKFD-GDBMZVCRSA-N
MW396.94 g/mol
LogP3.46
Rot. Bonds5

About 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide

5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide (PubChem CID 9295319) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide
PubChem CID9295319
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC Name5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)ccc1Cl
InChIInChI=1S/C19H25ClN2O3S/c1-2-10-21-26(24,25)18-12-15(7-8-17(18)20)19(23)22-11-9-14-5-3-4-6-16(14)13-22/h2,7-8,12,14,16,21H,1,3-6,9-11,13H2/t14-,16-/m1/s1
InChIKeyLAVSKMJDVNMKFD-GDBMZVCRSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 9294647
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
CID 9295967
5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 56548003
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 25004979
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide
CID 8732788
2-fluoro-5-(piperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 134004887
2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55930964
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
N-(4-carbamoylphenyl)-4-chloro-3-(prop-2-enylsulfamoyl)benzamide
CID 9441812
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide
CID 71069406
2-chloro-N-(4-chlorophenyl)-5-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 55347547
[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
CID 9225541

Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide (CID 9295319) is 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)ccc1Cl.
What is the InChIKey of 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is LAVSKMJDVNMKFD-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H25ClN2O3S/c1-2-10-21-26(24,25)18-12-15(7-8-17(18)20)19(23)22-11-9-14-5-3-4-6-16(14)13-22/h2,7-8,12,14,16,21H,1,3-6,9-11,13H2/t14-,16-/m1/s1.
What are the key properties of 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide?
5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 396.94 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 9295319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).