N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C18H17F2N3O5S — CID 133298184

IUPACN-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCN(c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C2
InChIInChI=1S/C18H17F2N3O5S/c1-11(24)21-15-4-2-3-12-10-22(8-7-14(12)15)16-6-5-13(9-17(16)23(25)26)29(27,28)18(19)20/h2-6,9,18H,7-8,10H2,1H3,(H,21,24)
InChIKeyFBBZWFBQMOPRLK-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.11
Rot. Bonds5

About N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 133298184) has the molecular formula C18H17F2N3O5S and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID133298184
Molecular FormulaC18H17F2N3O5S
Molecular Weight425.41 g/mol
Exact Mass425.09
IUPAC NameN-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCN(c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C2
InChIInChI=1S/C18H17F2N3O5S/c1-11(24)21-15-4-2-3-12-10-22(8-7-14(12)15)16-6-5-13(9-17(16)23(25)26)29(27,28)18(19)20/h2-6,9,18H,7-8,10H2,1H3,(H,21,24)
InChIKeyFBBZWFBQMOPRLK-UHFFFAOYSA-N
XLogP3.11
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133450494
8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 133297605
N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 52896657
1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295955
N-[2-(4-chloro-8-fluoroquinolin-7-yl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 133298183
5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133450332
N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
CID 133456920
N-(2-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 47293347
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide
CID 86878478
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-6-fluoro-2,3-dihydroindole
CID 133300024
1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one
CID 133390818
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 133298184) is N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is CC(=O)Nc1cccc2c1CCN(c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C2.
What is the InChIKey of N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is FBBZWFBQMOPRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5S/c1-11(24)21-15-4-2-3-12-10-22(8-7-14(12)15)16-6-5-13(9-17(16)23(25)26)29(27,28)18(19)20/h2-6,9,18H,7-8,10H2,1H3,(H,21,24).
What are the key properties of N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 425.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 133298184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).