4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate

C24H29FN2O6S — CID 156676312

IUPAC4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN2O6S/c1-24(2,3)33-23(29)27-14-13-26(22(28)32-17-18-7-5-4-6-8-18)15-21(16-27)34(30,31)20-11-9-19(25)10-12-20/h4-12,21H,13-17H2,1-3H3
InChIKeyFIGQMCMOYIVCHD-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.86
Rot. Bonds4

About 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate (PubChem CID 156676312) has the molecular formula C24H29FN2O6S and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate
PubChem CID156676312
Molecular FormulaC24H29FN2O6S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN2O6S/c1-24(2,3)33-23(29)27-14-13-26(22(28)32-17-18-7-5-4-6-8-18)15-21(16-27)34(30,31)20-11-9-19(25)10-12-20/h4-12,21H,13-17H2,1-3H3
InChIKeyFIGQMCMOYIVCHD-UHFFFAOYSA-N
XLogP3.86
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate (CID 156676312) is 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate?
The InChIKey is FIGQMCMOYIVCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O6S/c1-24(2,3)33-23(29)27-14-13-26(22(28)32-17-18-7-5-4-6-8-18)15-21(16-27)34(30,31)20-11-9-19(25)10-12-20/h4-12,21H,13-17H2,1-3H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate has a molecular weight of 492.57 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate is sourced from PubChem (CID 156676312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).