2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide

C19H36N2O5S — CID 75616181

IUPAC2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)C1CCC2(C)CCC(NS(C)(=O)=O)C(C)C2C1O
InChIInChI=1S/C19H36N2O5S/c1-12(18(23)20-10-11-26-4)14-6-8-19(3)9-7-15(21-27(5,24)25)13(2)16(19)17(14)22/h12-17,21-22H,6-11H2,1-5H3,(H,20,23)
InChIKeyBLVFVCGLVODBEM-UHFFFAOYSA-N
MW404.57 g/mol
LogP1.13
Rot. Bonds7

About 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide

2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 75616181) has the molecular formula C19H36N2O5S and a molecular weight of 404.57 g/mol. Its IUPAC name is 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide
PubChem CID75616181
Molecular FormulaC19H36N2O5S
Molecular Weight404.57 g/mol
Exact Mass404.23
IUPAC Name2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)C1CCC2(C)CCC(NS(C)(=O)=O)C(C)C2C1O
InChIInChI=1S/C19H36N2O5S/c1-12(18(23)20-10-11-26-4)14-6-8-19(3)9-7-15(21-27(5,24)25)13(2)16(19)17(14)22/h12-17,21-22H,6-11H2,1-5H3,(H,20,23)
InChIKeyBLVFVCGLVODBEM-UHFFFAOYSA-N
XLogP1.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide (CID 75616181) is 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)C1CCC2(C)CCC(NS(C)(=O)=O)C(C)C2C1O.
What is the InChIKey of 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is BLVFVCGLVODBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O5S/c1-12(18(23)20-10-11-26-4)14-6-8-19(3)9-7-15(21-27(5,24)25)13(2)16(19)17(14)22/h12-17,21-22H,6-11H2,1-5H3,(H,20,23).
What are the key properties of 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide?
2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 404.57 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 75616181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).