7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride

C27H28Cl2F2N4O4S — CID 131727178

IUPAC7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(CCCNCCNS(=O)(=O)c2cc(-c3cccc(C(F)F)c3)cc3cnccc23)cc1
InChIInChI=1S/C27H26F2N4O4S.2ClH/c28-27(29)21-5-1-4-20(15-21)22-16-23-18-31-12-10-25(23)26(17-22)38(36,37)32-14-13-30-11-2-3-19-6-8-24(9-7-19)33(34)35;;/h1,4-10,12,15-18,27,30,32H,2-3,11,13-14H2;2*1H
InChIKeyRPNQGBCZQCPGIX-UHFFFAOYSA-N
MW613.51 g/mol
LogP6.09
Rot. Bonds12

About 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride

7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride (PubChem CID 131727178) has the molecular formula C27H28Cl2F2N4O4S and a molecular weight of 613.51 g/mol. Its IUPAC name is 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
PubChem CID131727178
Molecular FormulaC27H28Cl2F2N4O4S
Molecular Weight613.51 g/mol
Exact Mass612.12
IUPAC Name7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(CCCNCCNS(=O)(=O)c2cc(-c3cccc(C(F)F)c3)cc3cnccc23)cc1
InChIInChI=1S/C27H26F2N4O4S.2ClH/c28-27(29)21-5-1-4-20(15-21)22-16-23-18-31-12-10-25(23)26(17-22)38(36,37)32-14-13-30-11-2-3-19-6-8-24(9-7-19)33(34)35;;/h1,4-10,12,15-18,27,30,32H,2-3,11,13-14H2;2*1H
InChIKeyRPNQGBCZQCPGIX-UHFFFAOYSA-N
XLogP6.09
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.51
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide
CID 58812030
N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91596036
N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 58812031
tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate
CID 69310839
N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide
CID 58816132
N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91562727
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline
CID 69313553

Frequently Asked Questions

What is the IUPAC name of 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride?
The IUPAC name of 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride (CID 131727178) is 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride.
What is the SMILES notation for 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride?
The canonical SMILES for 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(CCCNCCNS(=O)(=O)c2cc(-c3cccc(C(F)F)c3)cc3cnccc23)cc1.
What is the InChIKey of 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride?
The InChIKey is RPNQGBCZQCPGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4S.2ClH/c28-27(29)21-5-1-4-20(15-21)22-16-23-18-31-12-10-25(23)26(17-22)38(36,37)32-14-13-30-11-2-3-19-6-8-24(9-7-19)33(34)35;;/h1,4-10,12,15-18,27,30,32H,2-3,11,13-14H2;2*1H.
What are the key properties of 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride?
7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride has a molecular weight of 613.51 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride is sourced from PubChem (CID 131727178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).