2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide

C21H33N3O3S — CID 11931064

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C21H33N3O3S/c1-3-24(4-2)28(26,27)19-13-11-18(12-14-19)22-21(25)16-23-15-7-9-17-8-5-6-10-20(17)23/h11-14,17,20H,3-10,15-16H2,1-2H3,(H,22,25)/t17-,20+/m1/s1
InChIKeyQHQTXLYSIXSAEX-XLIONFOSSA-N
MW407.58 g/mol
LogP3.31
Rot. Bonds7

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide (PubChem CID 11931064) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
PubChem CID11931064
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C21H33N3O3S/c1-3-24(4-2)28(26,27)19-13-11-18(12-14-19)22-21(25)16-23-15-7-9-17-8-5-6-10-20(17)23/h11-14,17,20H,3-10,15-16H2,1-2H3,(H,22,25)/t17-,20+/m1/s1
InChIKeyQHQTXLYSIXSAEX-XLIONFOSSA-N
XLogP3.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide with MolForge

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
N-[4-(diethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 8901829
N-[4-(diethylsulfamoyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2681860
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 11931060
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 11931448
N-[3-(diethylsulfamoyl)phenyl]-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 55499255
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 11931048
2-bromo-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 46736589
N-[4-(diethylsulfamoyl)phenyl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 8901828
cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978999
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 55409696
(3S)-3-N-[4-(diethylsulfamoyl)phenyl]piperidine-1,3-dicarboxamide
CID 9074203

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide (CID 11931064) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide?
The InChIKey is QHQTXLYSIXSAEX-XLIONFOSSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-3-24(4-2)28(26,27)19-13-11-18(12-14-19)22-21(25)16-23-15-7-9-17-8-5-6-10-20(17)23/h11-14,17,20H,3-10,15-16H2,1-2H3,(H,22,25)/t17-,20+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide has a molecular weight of 407.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 11931064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).