N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C26H30F3N7O2S — CID 66560645

IUPACN-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCCNc1nc(NCc2ccccc2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H30F3N7O2S/c1-2-3-15-30-23-33-24(31-17-19-8-5-4-6-9-19)35-25(34-23)36-16-7-10-21(36)18-32-39(37,38)22-13-11-20(12-14-22)26(27,28)29/h2,4-6,8-9,11-14,21,32H,1,3,7,10,15-18H2,(H2,30,31,33,34,35)/t21-/m1/s1
InChIKeyANPQGEBKVXKBPJ-OAQYLSRUSA-N
MW561.63 g/mol
LogP4.44
Rot. Bonds12

About N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66560645) has the molecular formula C26H30F3N7O2S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID66560645
Molecular FormulaC26H30F3N7O2S
Molecular Weight561.63 g/mol
Exact Mass561.21
IUPAC NameN-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCCNc1nc(NCc2ccccc2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H30F3N7O2S/c1-2-3-15-30-23-33-24(31-17-19-8-5-4-6-9-19)35-25(34-23)36-16-7-10-21(36)18-32-39(37,38)22-13-11-20(12-14-22)26(27,28)29/h2,4-6,8-9,11-14,21,32H,1,3,7,10,15-18H2,(H2,30,31,33,34,35)/t21-/m1/s1
InChIKeyANPQGEBKVXKBPJ-OAQYLSRUSA-N
XLogP4.44
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 66560645) is N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is C=CCCNc1nc(NCc2ccccc2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ANPQGEBKVXKBPJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30F3N7O2S/c1-2-3-15-30-23-33-24(31-17-19-8-5-4-6-9-19)35-25(34-23)36-16-7-10-21(36)18-32-39(37,38)22-13-11-20(12-14-22)26(27,28)29/h2,4-6,8-9,11-14,21,32H,1,3,7,10,15-18H2,(H2,30,31,33,34,35)/t21-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 561.63 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66560645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).