N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

C23H30FN3O3S2 — CID 55635522

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C23H30FN3O3S2/c1-31-16-12-21(26-32(29,30)22-10-5-4-9-20(22)24)23(28)25-13-6-14-27-15-11-18-7-2-3-8-19(18)17-27/h2-5,7-10,21,26H,6,11-17H2,1H3,(H,25,28)
InChIKeyHXBXYAJROIKUFF-UHFFFAOYSA-N
MW479.64 g/mol
LogP2.79
Rot. Bonds11

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 55635522) has the molecular formula C23H30FN3O3S2 and a molecular weight of 479.64 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID55635522
Molecular FormulaC23H30FN3O3S2
Molecular Weight479.64 g/mol
Exact Mass479.17
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C23H30FN3O3S2/c1-31-16-12-21(26-32(29,30)22-10-5-4-9-20(22)24)23(28)25-13-6-14-27-15-11-18-7-2-3-8-19(18)17-27/h2-5,7-10,21,26H,6,11-17H2,1H3,(H,25,28)
InChIKeyHXBXYAJROIKUFF-UHFFFAOYSA-N
XLogP2.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide 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

N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55527382
N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55954994
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(2-morpholin-4-ylpropyl)butanamide
CID 55638466
N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55338738
2-[(2-fluorophenyl)sulfonylamino]-N-(4-methyl-2-morpholin-4-ylpentyl)-4-methylsulfanylbutanamide
CID 55521691
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
(2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide
CID 41136094
N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55724599
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55340951
2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 24687371
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 26873336

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 55635522) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is HXBXYAJROIKUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S2/c1-31-16-12-21(26-32(29,30)22-10-5-4-9-20(22)24)23(28)25-13-6-14-27-15-11-18-7-2-3-8-19(18)17-27/h2-5,7-10,21,26H,6,11-17H2,1H3,(H,25,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 479.64 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55635522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).