tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate

C15H31N3O4S — CID 106336109

IUPACtert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate
SMILESCN(C)S(=O)(=O)CCNC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O4S/c1-15(2,3)22-14(19)18-10-6-7-13(8-11-18)16-9-12-23(20,21)17(4)5/h13,16H,6-12H2,1-5H3
InChIKeyHRIWXTHSXPUMFB-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.26
Rot. Bonds5

About tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate

tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate (PubChem CID 106336109) has the molecular formula C15H31N3O4S and a molecular weight of 349.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate
PubChem CID106336109
Molecular FormulaC15H31N3O4S
Molecular Weight349.50 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate
SMILESCN(C)S(=O)(=O)CCNC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O4S/c1-15(2,3)22-14(19)18-10-6-7-13(8-11-18)16-9-12-23(20,21)17(4)5/h13,16H,6-12H2,1-5H3
InChIKeyHRIWXTHSXPUMFB-UHFFFAOYSA-N
XLogP1.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(dimethylsulfamoyl)ethylamino]piperidine-1-carboxylate
CID 106334856
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
tert-butyl 4-[2-(ethylsulfamoyl)ethylamino]piperidine-1-carboxylate
CID 103729666
tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
tert-butyl (3S)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311882
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884
tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate
CID 103981761
tert-butyl 4-[2-(cyclohexylamino)ethyl-methylamino]piperidine-1-carboxylate
CID 91335990
tert-butyl 4-[2-[2-(dimethylamino)ethoxy]ethylamino]piperidine-1-carboxylate
CID 103952748
tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
CID 99853636
tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
CID 89193788
tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
CID 99853627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate (CID 106336109) is tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate is CN(C)S(=O)(=O)CCNC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate?
The InChIKey is HRIWXTHSXPUMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O4S/c1-15(2,3)22-14(19)18-10-6-7-13(8-11-18)16-9-12-23(20,21)17(4)5/h13,16H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate?
tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate is sourced from PubChem (CID 106336109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).