4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine

C16H32N2O2S — CID 102729039

IUPAC4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCS(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H32N2O2S/c1-14(2)17-11-5-6-13-21(19,20)18-12-7-9-15-8-3-4-10-16(15)18/h14-17H,3-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyLBEFHYWBAKVSOH-HZPDHXFCSA-N
MW316.51 g/mol
LogP2.75
Rot. Bonds7

About 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine (PubChem CID 102729039) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
PubChem CID102729039
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCS(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H32N2O2S/c1-14(2)17-11-5-6-13-21(19,20)18-12-7-9-15-8-3-4-10-16(15)18/h14-17H,3-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyLBEFHYWBAKVSOH-HZPDHXFCSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine 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

trans-Octahydro-1-methyl-1h-2,1-benzothiazine 2,2-dioxide
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N-(4-methylcyclohexyl)-1-propylsulfonylpiperidin-4-amine
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5-Cyclohexyl-4-(4-methylpentylamino)pentane-1-sulfonamide
CID 57100682
5-Cyclohexyl-3-(4-methylpentylamino)pentane-1-sulfonamide
CID 57222810
(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)-N-methylethanamine
CID 68324200
N-(2-cyclohexyl-2-piperazin-1-ylethyl)propane-1-sulfonamide;dihydrochloride
CID 70010184
N-(2-cyclohexyl-2-piperazin-1-ylethyl)propane-1-sulfonamide
CID 70010185
N-methyl-N-(1-methylpiperidin-4-yl)-4-piperidin-4-ylbutane-1-sulfonamide
CID 70132684
N-[4-[(cyclohexylamino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939050
N-[5-[(2-cyclohexylcyclohexyl)amino]pentyl]propane-2-sulfonamide
CID 70939707
N-(3-cyclohexyl-2-piperazin-1-ylpropyl)propane-1-sulfonamide
CID 90967401

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine (CID 102729039) is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine is CC(C)NCCCCS(=O)(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine?
The InChIKey is LBEFHYWBAKVSOH-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-14(2)17-11-5-6-13-21(19,20)18-12-7-9-15-8-3-4-10-16(15)18/h14-17H,3-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine?
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine has a molecular weight of 316.51 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102729039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).