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

C23H35N3O3S — CID 11940890

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C23H35N3O3S/c1-18-9-10-21(30(28,29)26-12-5-2-6-13-26)15-22(18)24-23(27)17-25-14-11-19-7-3-4-8-20(19)16-25/h9-10,15,19-20H,2-8,11-14,16-17H2,1H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyBRMDBBCWPFBDOB-VQTJNVASSA-N
MW433.62 g/mol
LogP3.62
Rot. Bonds5

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

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 11940890) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID11940890
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C23H35N3O3S/c1-18-9-10-21(30(28,29)26-12-5-2-6-13-26)15-22(18)24-23(27)17-25-14-11-19-7-3-4-8-20(19)16-25/h9-10,15,19-20H,2-8,11-14,16-17H2,1H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyBRMDBBCWPFBDOB-VQTJNVASSA-N
XLogP3.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide with MolForge

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 11940617
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-(cyclopentylamino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4135329
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide
CID 86879348
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 18074440
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 8583454
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932181
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
2-(4-ethoxyphenoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 16546031

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 11940890) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is BRMDBBCWPFBDOB-VQTJNVASSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-18-9-10-21(30(28,29)26-12-5-2-6-13-26)15-22(18)24-23(27)17-25-14-11-19-7-3-4-8-20(19)16-25/h9-10,15,19-20H,2-8,11-14,16-17H2,1H3,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 433.62 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 11940890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).