N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide

C19H20F2N2O3S — CID 27377352

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide
SMILESO=C(NCCCS(=O)(=O)N1CCc2ccccc2C1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O3S/c20-17-7-6-15(12-18(17)21)19(24)22-9-3-11-27(25,26)23-10-8-14-4-1-2-5-16(14)13-23/h1-2,4-7,12H,3,8-11,13H2,(H,22,24)
InChIKeyNKKRUCASVAHWIH-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.47
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide (PubChem CID 27377352) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide
PubChem CID27377352
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide
SMILESO=C(NCCCS(=O)(=O)N1CCc2ccccc2C1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O3S/c20-17-7-6-15(12-18(17)21)19(24)22-9-3-11-27(25,26)23-10-8-14-4-1-2-5-16(14)13-23/h1-2,4-7,12H,3,8-11,13H2,(H,22,24)
InChIKeyNKKRUCASVAHWIH-UHFFFAOYSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2,6-difluorobenzamide
CID 16809508
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3,5-dimethylbenzamide
CID 16809503
3,4-difluoro-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 110345378
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-methoxybenzamide
CID 7601105
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-naphthalen-1-ylacetamide
CID 27377379
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide
CID 27377357
3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 16809520
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 110342745
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
3,4-difluoro-N-[2-[4-(2-phenylethyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 16881239

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide (CID 27377352) is N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide is O=C(NCCCS(=O)(=O)N1CCc2ccccc2C1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide?
The InChIKey is NKKRUCASVAHWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c20-17-7-6-15(12-18(17)21)19(24)22-9-3-11-27(25,26)23-10-8-14-4-1-2-5-16(14)13-23/h1-2,4-7,12H,3,8-11,13H2,(H,22,24).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide has a molecular weight of 394.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide is sourced from PubChem (CID 27377352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).