N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide

C28H25F6N3O2S — CID 91479270

IUPACN-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(-c2ccccc2)cc2cnccc12
InChIInChI=1S/C28H25F6N3O2S/c29-27(30,31)23-9-8-20(25(17-23)28(32,33)34)7-4-11-35-13-14-37-40(38,39)26-16-21(19-5-2-1-3-6-19)15-22-18-36-12-10-24(22)26/h1-3,5-6,8-10,12,15-18,35,37H,4,7,11,13-14H2
InChIKeyKAFGVIWVLMKQIP-UHFFFAOYSA-N
MW581.58 g/mol
LogP6.44
Rot. Bonds10

About N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide

N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide (PubChem CID 91479270) has the molecular formula C28H25F6N3O2S and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
PubChem CID91479270
Molecular FormulaC28H25F6N3O2S
Molecular Weight581.58 g/mol
Exact Mass581.16
IUPAC NameN-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(-c2ccccc2)cc2cnccc12
InChIInChI=1S/C28H25F6N3O2S/c29-27(30,31)23-9-8-20(25(17-23)28(32,33)34)7-4-11-35-13-14-37-40(38,39)26-16-21(19-5-2-1-3-6-19)15-22-18-36-12-10-24(22)26/h1-3,5-6,8-10,12,15-18,35,37H,4,7,11,13-14H2
InChIKeyKAFGVIWVLMKQIP-UHFFFAOYSA-N
XLogP6.44
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide (CID 91479270) is N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide is O=S(=O)(NCCNCCCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(-c2ccccc2)cc2cnccc12.
What is the InChIKey of N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The InChIKey is KAFGVIWVLMKQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N3O2S/c29-27(30,31)23-9-8-20(25(17-23)28(32,33)34)7-4-11-35-13-14-37-40(38,39)26-16-21(19-5-2-1-3-6-19)15-22-18-36-12-10-24(22)26/h1-3,5-6,8-10,12,15-18,35,37H,4,7,11,13-14H2.
What are the key properties of N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide has a molecular weight of 581.58 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide is sourced from PubChem (CID 91479270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).