N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide

C27H26F3N3O6S2 — CID 91463873

IUPACN-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC(O)C(O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cc(-c2ccccc2)cc2cnccc12
InChIInChI=1S/C27H26F3N3O6S2/c28-27(29,30)40(36,37)22-8-6-19(7-9-22)26(35)24(34)17-32-12-13-33-41(38,39)25-15-20(18-4-2-1-3-5-18)14-21-16-31-11-10-23(21)25/h1-11,14-16,24,26,32-35H,12-13,17H2
InChIKeyFXKGKZBORZXWTI-UHFFFAOYSA-N
MW609.65 g/mol
LogP3.16
Rot. Bonds11

About N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide

N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide (PubChem CID 91463873) has the molecular formula C27H26F3N3O6S2 and a molecular weight of 609.65 g/mol. Its IUPAC name is N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
PubChem CID91463873
Molecular FormulaC27H26F3N3O6S2
Molecular Weight609.65 g/mol
Exact Mass609.12
IUPAC NameN-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC(O)C(O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cc(-c2ccccc2)cc2cnccc12
InChIInChI=1S/C27H26F3N3O6S2/c28-27(29,30)40(36,37)22-8-6-19(7-9-22)26(35)24(34)17-32-12-13-33-41(38,39)25-15-20(18-4-2-1-3-5-18)14-21-16-31-11-10-23(21)25/h1-11,14-16,24,26,32-35H,12-13,17H2
InChIKeyFXKGKZBORZXWTI-UHFFFAOYSA-N
XLogP3.16
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.65
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide (CID 91463873) is N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide is O=S(=O)(NCCNCC(O)C(O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cc(-c2ccccc2)cc2cnccc12.
What is the InChIKey of N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The InChIKey is FXKGKZBORZXWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6S2/c28-27(29,30)40(36,37)22-8-6-19(7-9-22)26(35)24(34)17-32-12-13-33-41(38,39)25-15-20(18-4-2-1-3-5-18)14-21-16-31-11-10-23(21)25/h1-11,14-16,24,26,32-35H,12-13,17H2.
What are the key properties of N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide has a molecular weight of 609.65 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide is sourced from PubChem (CID 91463873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).