N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide

C20H22F3N3O4S — CID 21092252

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)17-7-8-19(18(13-17)26(27)28)31(29,30)24-10-3-4-11-25-12-9-15-5-1-2-6-16(15)14-25/h1-2,5-8,13,24H,3-4,9-12,14H2
InChIKeyWKGYACDLSGBTPS-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.73
Rot. Bonds8

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 21092252) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID21092252
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)17-7-8-19(18(13-17)26(27)28)31(29,30)24-10-3-4-11-25-12-9-15-5-1-2-6-16(15)14-25/h1-2,5-8,13,24H,3-4,9-12,14H2
InChIKeyWKGYACDLSGBTPS-UHFFFAOYSA-N
XLogP3.73
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 21092252) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NCCCCN1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WKGYACDLSGBTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c21-20(22,23)17-7-8-19(18(13-17)26(27)28)31(29,30)24-10-3-4-11-25-12-9-15-5-1-2-6-16(15)14-25/h1-2,5-8,13,24H,3-4,9-12,14H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 457.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 21092252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).