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

C20H29ClN2O3S — CID 9295967

IUPAC5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)ccc1Cl
InChIInChI=1S/C20H29ClN2O3S/c1-3-23(4-2)27(25,26)19-13-16(9-10-18(19)21)20(24)22-12-11-15-7-5-6-8-17(15)14-22/h9-10,13,15,17H,3-8,11-12,14H2,1-2H3/t15-,17+/m0/s1
InChIKeyUIXNFUARXFGTNG-DOTOQJQBSA-N
MW412.98 g/mol
LogP4.02
Rot. Bonds5

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

5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide (PubChem CID 9295967) has the molecular formula C20H29ClN2O3S and a molecular weight of 412.98 g/mol. Its IUPAC name is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
PubChem CID9295967
Molecular FormulaC20H29ClN2O3S
Molecular Weight412.98 g/mol
Exact Mass412.16
IUPAC Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)ccc1Cl
InChIInChI=1S/C20H29ClN2O3S/c1-3-23(4-2)27(25,26)19-13-16(9-10-18(19)21)20(24)22-12-11-15-7-5-6-8-17(15)14-22/h9-10,13,15,17H,3-8,11-12,14H2,1-2H3/t15-,17+/m0/s1
InChIKeyUIXNFUARXFGTNG-DOTOQJQBSA-N
XLogP4.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.98
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

2-chloro-N,N-diethyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340217
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 9294647
2-chloro-5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 32651732
2-chloro-N,N-diethyl-5-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43073520
5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide
CID 9295319
2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55923154
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 9295040
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide
CID 71069406
2-chloro-N,N-diethyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 4683687
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
CID 119412837
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide?
The IUPAC name of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide (CID 9295967) is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)ccc1Cl.
What is the InChIKey of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide?
The InChIKey is UIXNFUARXFGTNG-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H29ClN2O3S/c1-3-23(4-2)27(25,26)19-13-16(9-10-18(19)21)20(24)22-12-11-15-7-5-6-8-17(15)14-22/h9-10,13,15,17H,3-8,11-12,14H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide?
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide has a molecular weight of 412.98 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 9295967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).