N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide

C19H25N3O3S — CID 99697067

IUPACN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCC[C@H]2CCCC[C@H]21)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H25N3O3S/c1-21(26(24,25)17-10-8-15(13-20)9-11-17)14-19(23)22-12-4-6-16-5-2-3-7-18(16)22/h8-11,16,18H,2-7,12,14H2,1H3/t16-,18-/m1/s1
InChIKeyMKICSNVQSGFYQH-SJLPKXTDSA-N
MW375.49 g/mol
LogP2.36
Rot. Bonds4

About N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide

N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide (PubChem CID 99697067) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
PubChem CID99697067
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCC[C@H]2CCCC[C@H]21)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H25N3O3S/c1-21(26(24,25)17-10-8-15(13-20)9-11-17)14-19(23)22-12-4-6-16-5-2-3-7-18(16)22/h8-11,16,18H,2-7,12,14H2,1H3/t16-,18-/m1/s1
InChIKeyMKICSNVQSGFYQH-SJLPKXTDSA-N
XLogP2.36
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 31700565
cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24662229
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-cyanobenzoate
CID 9201893
N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 15132634
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 78767110
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119467147
2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 124678250
4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 55404206
N-(2-adamantyl)-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 24664354
4-cyano-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63211293
4-cyano-N-cycloheptyl-N-methylbenzenesulfonamide
CID 18129528
4-cyano-N-[2-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55632490

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide (CID 99697067) is N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide is CN(CC(=O)N1CCC[C@H]2CCCC[C@H]21)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide?
The InChIKey is MKICSNVQSGFYQH-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-21(26(24,25)17-10-8-15(13-20)9-11-17)14-19(23)22-12-4-6-16-5-2-3-7-18(16)22/h8-11,16,18H,2-7,12,14H2,1H3/t16-,18-/m1/s1.
What are the key properties of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide?
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide has a molecular weight of 375.49 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide is sourced from PubChem (CID 99697067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).