N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

C20H20FN3O3S — CID 86954626

IUPACN-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C20H20FN3O3S/c1-14-19-13-17(21)6-3-15(19)9-12-24(14)20(25)16-4-7-18(8-5-16)28(26,27)23-11-2-10-22/h3-8,13-14,23H,2,9,11-12H2,1H3
InChIKeyUAMKHTRRWGEPBP-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.78
Rot. Bonds5

About N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (PubChem CID 86954626) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
PubChem CID86954626
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C20H20FN3O3S/c1-14-19-13-17(21)6-3-15(19)9-12-24(14)20(25)16-4-7-18(8-5-16)28(26,27)23-11-2-10-22/h3-8,13-14,23H,2,9,11-12H2,1H3
InChIKeyUAMKHTRRWGEPBP-UHFFFAOYSA-N
XLogP2.78
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.78
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

(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
N-[1-[4-(2-cyanoethylsulfamoyl)benzoyl]piperidin-4-yl]-4-fluorobenzamide
CID 32512650
N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide
CID 55541242
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
CID 74247646
(3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 52511534
N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55815739
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitrophenyl)methanone
CID 86954695
4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide
CID 46591250
methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570176
methyl 4-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570175
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (CID 86954626) is N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is CC1c2cc(F)ccc2CCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The InChIKey is UAMKHTRRWGEPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-14-19-13-17(21)6-3-15(19)9-12-24(14)20(25)16-4-7-18(8-5-16)28(26,27)23-11-2-10-22/h3-8,13-14,23H,2,9,11-12H2,1H3.
What are the key properties of N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide has a molecular weight of 401.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is sourced from PubChem (CID 86954626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).