methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate

C23H30FN3O5S — CID 22176545

IUPACmethyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1ccc(C(=O)Nc2ccc(C(C)(F)CNS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C23H30FN3O5S/c1-16(2)33(30,31)26-15-23(3,24)19-9-11-20(12-10-19)27-21(28)18-7-5-17(6-8-18)13-14-25-22(29)32-4/h5-12,16,26H,13-15H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyCSKVZCDDZVFQIJ-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.35
Rot. Bonds10

About methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate

methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate (PubChem CID 22176545) has the molecular formula C23H30FN3O5S and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate
PubChem CID22176545
Molecular FormulaC23H30FN3O5S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC Namemethyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1ccc(C(=O)Nc2ccc(C(C)(F)CNS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C23H30FN3O5S/c1-16(2)33(30,31)26-15-23(3,24)19-9-11-20(12-10-19)27-21(28)18-7-5-17(6-8-18)13-14-25-22(29)32-4/h5-12,16,26H,13-15H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyCSKVZCDDZVFQIJ-UHFFFAOYSA-N
XLogP3.35
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate (CID 22176545) is methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate is COC(=O)NCCc1ccc(C(=O)Nc2ccc(C(C)(F)CNS(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is CSKVZCDDZVFQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O5S/c1-16(2)33(30,31)26-15-23(3,24)19-9-11-20(12-10-19)27-21(28)18-7-5-17(6-8-18)13-14-25-22(29)32-4/h5-12,16,26H,13-15H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate?
methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 479.57 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-[[4-[2-fluoro-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 22176545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).