ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate

C25H29FN6O5S — CID 71618260

IUPACethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate
SMILES[H]N=S(=O)(Cc1cccc(Nc2ncnc(-c3cc(F)ccc3OCC3CCOCC3)n2)c1)NC(=O)OCC
InChIInChI=1S/C25H29FN6O5S/c1-2-36-25(33)32-38(27,34)15-18-4-3-5-20(12-18)30-24-29-16-28-23(31-24)21-13-19(26)6-7-22(21)37-14-17-8-10-35-11-9-17/h3-7,12-13,16-17H,2,8-11,14-15H2,1H3,(H2,27,32,33,34)(H,28,29,30,31)
InChIKeyZVLCMFMQGSNNOC-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.43
Rot. Bonds10

About ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate

ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate (PubChem CID 71618260) has the molecular formula C25H29FN6O5S and a molecular weight of 544.61 g/mol. Its IUPAC name is ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate
PubChem CID71618260
Molecular FormulaC25H29FN6O5S
Molecular Weight544.61 g/mol
Exact Mass544.19
IUPAC Nameethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate
SMILES[H]N=S(=O)(Cc1cccc(Nc2ncnc(-c3cc(F)ccc3OCC3CCOCC3)n2)c1)NC(=O)OCC
InChIInChI=1S/C25H29FN6O5S/c1-2-36-25(33)32-38(27,34)15-18-4-3-5-20(12-18)30-24-29-16-28-23(31-24)21-13-19(26)6-7-22(21)37-14-17-8-10-35-11-9-17/h3-7,12-13,16-17H,2,8-11,14-15H2,1H3,(H2,27,32,33,34)(H,28,29,30,31)
InChIKeyZVLCMFMQGSNNOC-UHFFFAOYSA-N
XLogP4.43
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate?
The IUPAC name of ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate (CID 71618260) is ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate?
The canonical SMILES for ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate is [H]N=S(=O)(Cc1cccc(Nc2ncnc(-c3cc(F)ccc3OCC3CCOCC3)n2)c1)NC(=O)OCC.
What is the InChIKey of ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate?
The InChIKey is ZVLCMFMQGSNNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O5S/c1-2-36-25(33)32-38(27,34)15-18-4-3-5-20(12-18)30-24-29-16-28-23(31-24)21-13-19(26)6-7-22(21)37-14-17-8-10-35-11-9-17/h3-7,12-13,16-17H,2,8-11,14-15H2,1H3,(H2,27,32,33,34)(H,28,29,30,31).
What are the key properties of ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate?
ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate has a molecular weight of 544.61 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[[4-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonimidoyl]carbamate is sourced from PubChem (CID 71618260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).