N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide

C22H25ClFN5O4S — CID 71599627

IUPACN-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCCCNS(C)(=O)=O)c2)n1
InChIInChI=1S/C22H25ClFN5O4S/c1-32-22-28-20(27-21(29-22)25-12-10-15-4-7-17(24)8-5-15)16-6-9-18(23)19(14-16)33-13-3-11-26-34(2,30)31/h4-9,14,26H,3,10-13H2,1-2H3,(H,25,27,28,29)
InChIKeyBPJAEYJRXPVDQP-UHFFFAOYSA-N
MW509.99 g/mol
LogP3.31
Rot. Bonds12

About N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide

N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide (PubChem CID 71599627) has the molecular formula C22H25ClFN5O4S and a molecular weight of 509.99 g/mol. Its IUPAC name is N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide
PubChem CID71599627
Molecular FormulaC22H25ClFN5O4S
Molecular Weight509.99 g/mol
Exact Mass509.13
IUPAC NameN-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCCCNS(C)(=O)=O)c2)n1
InChIInChI=1S/C22H25ClFN5O4S/c1-32-22-28-20(27-21(29-22)25-12-10-15-4-7-17(24)8-5-15)16-6-9-18(23)19(14-16)33-13-3-11-26-34(2,30)31/h4-9,14,26H,3,10-13H2,1-2H3,(H,25,27,28,29)
InChIKeyBPJAEYJRXPVDQP-UHFFFAOYSA-N
XLogP3.31
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 53.31
H-Bond Donors ≤ 52
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-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide?
The IUPAC name of N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide (CID 71599627) is N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide is COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCCCNS(C)(=O)=O)c2)n1.
What is the InChIKey of N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide?
The InChIKey is BPJAEYJRXPVDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O4S/c1-32-22-28-20(27-21(29-22)25-12-10-15-4-7-17(24)8-5-15)16-6-9-18(23)19(14-16)33-13-3-11-26-34(2,30)31/h4-9,14,26H,3,10-13H2,1-2H3,(H,25,27,28,29).
What are the key properties of N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide?
N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide has a molecular weight of 509.99 g/mol, XLogP of 3.31, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]propyl]methanesulfonamide is sourced from PubChem (CID 71599627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).