N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C24H33N3O4S — CID 100760214

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)NCCCN2CCc3ccccc3C2)S(C)(=O)=O)c1
InChIInChI=1S/C24H33N3O4S/c1-31-23-11-5-10-22(18-23)27(32(2,29)30)16-6-12-24(28)25-14-7-15-26-17-13-20-8-3-4-9-21(20)19-26/h3-5,8-11,18H,6-7,12-17,19H2,1-2H3,(H,25,28)
InChIKeyOKMZESWZXKJEGN-UHFFFAOYSA-N
MW459.61 g/mol
LogP2.81
Rot. Bonds11

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100760214) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID100760214
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)NCCCN2CCc3ccccc3C2)S(C)(=O)=O)c1
InChIInChI=1S/C24H33N3O4S/c1-31-23-11-5-10-22(18-23)27(32(2,29)30)16-6-12-24(28)25-14-7-15-26-17-13-20-8-3-4-9-21(20)19-26/h3-5,8-11,18H,6-7,12-17,19H2,1-2H3,(H,25,28)
InChIKeyOKMZESWZXKJEGN-UHFFFAOYSA-N
XLogP2.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070417
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 53288234
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100707968
3-(3-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 113144562
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125087258
N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100745930
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261
4-(4-methoxy-N-methylsulfonylanilino)-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide
CID 133224920
N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]-2-phenoxyacetamide
CID 113070442
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
4-(3-methoxy-N-methylsulfonylanilino)-N-(1-phenoxypropan-2-yl)butanamide
CID 133184345

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 100760214) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is COc1cccc(N(CCCC(=O)NCCCN2CCc3ccccc3C2)S(C)(=O)=O)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is OKMZESWZXKJEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-31-23-11-5-10-22(18-23)27(32(2,29)30)16-6-12-24(28)25-14-7-15-26-17-13-20-8-3-4-9-21(20)19-26/h3-5,8-11,18H,6-7,12-17,19H2,1-2H3,(H,25,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 459.61 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 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]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100760214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).