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

C21H31N3O3S — CID 11940617

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H31N3O3S/c25-21(16-23-14-11-17-5-1-2-6-18(17)15-23)22-19-7-9-20(10-8-19)28(26,27)24-12-3-4-13-24/h7-10,17-18H,1-6,11-16H2,(H,22,25)/t17-,18+/m0/s1
InChIKeyRCIUNOACVASHBO-ZWKOTPCHSA-N
MW405.56 g/mol
LogP2.92
Rot. Bonds5

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

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 11940617) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID11940617
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H31N3O3S/c25-21(16-23-14-11-17-5-1-2-6-18(17)15-23)22-19-7-9-20(10-8-19)28(26,27)24-12-3-4-13-24/h7-10,17-18H,1-6,11-16H2,(H,22,25)/t17-,18+/m0/s1
InChIKeyRCIUNOACVASHBO-ZWKOTPCHSA-N
XLogP2.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.92
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-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide 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

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
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 1152741
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8899749
4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
CID 11940672
2-cyclopentyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7926292
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 55409696
2-(4-acetyl-3-phenylpiperazin-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 132773685
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4821142
cyclopentyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 6971323
4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 46802394
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102

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-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 11940617) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-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-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is RCIUNOACVASHBO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N3O3S/c25-21(16-23-14-11-17-5-1-2-6-18(17)15-23)22-19-7-9-20(10-8-19)28(26,27)24-12-3-4-13-24/h7-10,17-18H,1-6,11-16H2,(H,22,25)/t17-,18+/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-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 405.56 g/mol, XLogP of 2.92, 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-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 11940617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).