(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

C21H33N3O3S — CID 11939371

IUPAC(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C21H33N3O3S/c1-15(2)23-28(26,27)20-10-8-19(9-11-20)22-21(25)16(3)24-13-12-17-6-4-5-7-18(17)14-24/h8-11,15-18,23H,4-7,12-14H2,1-3H3,(H,22,25)/t16-,17-,18+/m0/s1
InChIKeySXLLXTQUALSVTE-OKZBNKHCSA-N
MW407.58 g/mol
LogP3.21
Rot. Bonds6

About (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 11939371) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
PubChem CID11939371
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C21H33N3O3S/c1-15(2)23-28(26,27)20-10-8-19(9-11-20)22-21(25)16(3)24-13-12-17-6-4-5-7-18(17)14-24/h8-11,15-18,23H,4-7,12-14H2,1-3H3,(H,22,25)/t16-,17-,18+/m0/s1
InChIKeySXLLXTQUALSVTE-OKZBNKHCSA-N
XLogP3.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide 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

(2R)-2-(4-acetylpiperazin-1-yl)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356723
methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate
CID 9356817
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 11939355
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55498702
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide
CID 11940267
2-[3-(methylamino)piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide;hydrochloride
CID 119918352
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopentanecarboxylate
CID 8020238
cis-(1R,2S)-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978147
2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2967476
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 34700937
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119269225
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 7863711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (CID 11939371) is (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N2CC[C@@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is SXLLXTQUALSVTE-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-15(2)23-28(26,27)20-10-8-19(9-11-20)22-21(25)16(3)24-13-12-17-6-4-5-7-18(17)14-24/h8-11,15-18,23H,4-7,12-14H2,1-3H3,(H,22,25)/t16-,17-,18+/m0/s1.
What are the key properties of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 407.58 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 11939371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).