tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate

C26H33FN6O5S — CID 71609659

IUPACtert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(=O)(=O)NCCCCNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C26H33FN6O5S/c1-26(2,3)38-25(34)28-12-5-6-13-31-39(35,36)16-18-8-7-9-20(14-18)32-24-30-17-29-23(33-24)21-11-10-19(27)15-22(21)37-4/h7-11,14-15,17,31H,5-6,12-13,16H2,1-4H3,(H,28,34)(H,29,30,32,33)
InChIKeyFHXAIMVXMYIUHB-UHFFFAOYSA-N
MW560.65 g/mol
LogP4.15
Rot. Bonds12

About tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate

tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate (PubChem CID 71609659) has the molecular formula C26H33FN6O5S and a molecular weight of 560.65 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate
PubChem CID71609659
Molecular FormulaC26H33FN6O5S
Molecular Weight560.65 g/mol
Exact Mass560.22
IUPAC Nametert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(=O)(=O)NCCCCNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C26H33FN6O5S/c1-26(2,3)38-25(34)28-12-5-6-13-31-39(35,36)16-18-8-7-9-20(14-18)32-24-30-17-29-23(33-24)21-11-10-19(27)15-22(21)37-4/h7-11,14-15,17,31H,5-6,12-13,16H2,1-4H3,(H,28,34)(H,29,30,32,33)
InChIKeyFHXAIMVXMYIUHB-UHFFFAOYSA-N
XLogP4.15
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(tert-butylsulfonylmethyl)phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 66576431
4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576515
N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide
CID 171638023
1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea
CID 71618136
N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 163635741
[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
CID 71617805
4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576285
4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576135
tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate
CID 59475776
4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 77146837
4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575973
4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate (CID 71609659) is tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate is COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(=O)(=O)NCCCCNC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate?
The InChIKey is FHXAIMVXMYIUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O5S/c1-26(2,3)38-25(34)28-12-5-6-13-31-39(35,36)16-18-8-7-9-20(14-18)32-24-30-17-29-23(33-24)21-11-10-19(27)15-22(21)37-4/h7-11,14-15,17,31H,5-6,12-13,16H2,1-4H3,(H,28,34)(H,29,30,32,33).
What are the key properties of tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate?
tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate has a molecular weight of 560.65 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate is sourced from PubChem (CID 71609659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).