tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate

C14H27N3O5S — CID 22707093

IUPACtert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C14H27N3O5S/c1-14(2,3)22-13(18)15-5-4-6-16(8-7-15)23(19,20)17-9-11-21-12-10-17/h4-12H2,1-3H3
InChIKeyGOAWDEQDBXJOHK-UHFFFAOYSA-N
MW349.45 g/mol
LogP0.51
Rot. Bonds2

About tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate

tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 22707093) has the molecular formula C14H27N3O5S and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate
PubChem CID22707093
Molecular FormulaC14H27N3O5S
Molecular Weight349.45 g/mol
Exact Mass349.17
IUPAC Nametert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C14H27N3O5S/c1-14(2,3)22-13(18)15-5-4-6-16(8-7-15)23(19,20)17-9-11-21-12-10-17/h4-12H2,1-3H3
InChIKeyGOAWDEQDBXJOHK-UHFFFAOYSA-N
XLogP0.51
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate (CID 22707093) is tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is GOAWDEQDBXJOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O5S/c1-14(2,3)22-13(18)15-5-4-6-16(8-7-15)23(19,20)17-9-11-21-12-10-17/h4-12H2,1-3H3.
What are the key properties of tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 22707093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).