tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate

C25H31ClFNO5S — CID 73296024

IUPACtert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OC(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F
InChIInChI=1S/C25H31ClFNO5S/c1-17(2)28(23(29)33-24(3,4)5)22-11-6-18(16-21(22)27)25(12-14-32-15-13-25)34(30,31)20-9-7-19(26)8-10-20/h6-11,16-17H,12-15H2,1-5H3
InChIKeyGTMKRAVXWBTKFN-UHFFFAOYSA-N
MW512.04 g/mol
LogP6.11
Rot. Bonds5

About tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate

tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate (PubChem CID 73296024) has the molecular formula C25H31ClFNO5S and a molecular weight of 512.04 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate
PubChem CID73296024
Molecular FormulaC25H31ClFNO5S
Molecular Weight512.04 g/mol
Exact Mass511.16
IUPAC Nametert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OC(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F
InChIInChI=1S/C25H31ClFNO5S/c1-17(2)28(23(29)33-24(3,4)5)22-11-6-18(16-21(22)27)25(12-14-32-15-13-25)34(30,31)20-9-7-19(26)8-10-20/h6-11,16-17H,12-15H2,1-5H3
InChIKeyGTMKRAVXWBTKFN-UHFFFAOYSA-N
XLogP6.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.04
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate (CID 73296024) is tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate is CC(C)N(C(=O)OC(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F.
What is the InChIKey of tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate?
The InChIKey is GTMKRAVXWBTKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFNO5S/c1-17(2)28(23(29)33-24(3,4)5)22-11-6-18(16-21(22)27)25(12-14-32-15-13-25)34(30,31)20-9-7-19(26)8-10-20/h6-11,16-17H,12-15H2,1-5H3.
What are the key properties of tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate?
tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate has a molecular weight of 512.04 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 73296024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).