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

C22H33N3O3S — CID 11931048

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H33N3O3S/c26-22(17-24-13-7-9-18-8-2-3-12-21(18)24)23-19-10-6-11-20(16-19)29(27,28)25-14-4-1-5-15-25/h6,10-11,16,18,21H,1-5,7-9,12-15,17H2,(H,23,26)/t18-,21+/m1/s1
InChIKeyASEHNZAYMKGCLS-NQIIRXRSSA-N
MW419.59 g/mol
LogP3.45
Rot. Bonds5

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

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 11931048) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID11931048
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H33N3O3S/c26-22(17-24-13-7-9-18-8-2-3-12-21(18)24)23-19-10-6-11-20(16-19)29(27,28)25-14-4-1-5-15-25/h6,10-11,16,18,21H,1-5,7-9,12-15,17H2,(H,23,26)/t18-,21+/m1/s1
InChIKeyASEHNZAYMKGCLS-NQIIRXRSSA-N
XLogP3.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.45
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-(3-piperidin-1-ylsulfonylphenyl)acetamide with MolForge

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Related Compounds

2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 55530071
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11931297
2-(cyclooctylamino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9265434
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 41080753
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 11931060
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(3-aminophenyl)acetamide
CID 82746898
2-(cyclopropylmethylamino)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 119672230
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-[3-(2-methylcyclohexyl)-2,4,5-trioxoimidazolidin-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 42900159
1-cyclohexyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 110314101
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737

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-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 11931048) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is O=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is ASEHNZAYMKGCLS-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H33N3O3S/c26-22(17-24-13-7-9-18-8-2-3-12-21(18)24)23-19-10-6-11-20(16-19)29(27,28)25-14-4-1-5-15-25/h6,10-11,16,18,21H,1-5,7-9,12-15,17H2,(H,23,26)/t18-,21+/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-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 419.59 g/mol, XLogP of 3.45, 5 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-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 11931048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).