N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

C28H39N3O3S — CID 93076182

IUPACN-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCCN(C)C2CCCCC2)cc1
InChIInChI=1S/C28H39N3O3S/c1-22-13-15-25(16-14-22)35(33,34)31-20-17-23-9-6-7-12-26(23)27(31)21-28(32)29-18-8-19-30(2)24-10-4-3-5-11-24/h6-7,9,12-16,24,27H,3-5,8,10-11,17-21H2,1-2H3,(H,29,32)/t27-/m0/s1
InChIKeyVWMLBPUFMHYKHC-MHZLTWQESA-N
MW497.71 g/mol
LogP4.44
Rot. Bonds9

About N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (PubChem CID 93076182) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
PubChem CID93076182
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCCN(C)C2CCCCC2)cc1
InChIInChI=1S/C28H39N3O3S/c1-22-13-15-25(16-14-22)35(33,34)31-20-17-23-9-6-7-12-26(23)27(31)21-28(32)29-18-8-19-30(2)24-10-4-3-5-11-24/h6-7,9,12-16,24,27H,3-5,8,10-11,17-21H2,1-2H3,(H,29,32)/t27-/m0/s1
InChIKeyVWMLBPUFMHYKHC-MHZLTWQESA-N
XLogP4.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92699924
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53070958
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700548
N-[(4-ethylphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012658
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 50767930
N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076290

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (CID 93076182) is N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.
What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCCN(C)C2CCCCC2)cc1.
What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The InChIKey is VWMLBPUFMHYKHC-MHZLTWQESA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-22-13-15-25(16-14-22)35(33,34)31-20-17-23-9-6-7-12-26(23)27(31)21-28(32)29-18-8-19-30(2)24-10-4-3-5-11-24/h6-7,9,12-16,24,27H,3-5,8,10-11,17-21H2,1-2H3,(H,29,32)/t27-/m0/s1.
What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide has a molecular weight of 497.71 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 93076182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).