tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate

C13H27N3O4S — CID 97071902

IUPACtert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate
SMILESCN(C)S(=O)(=O)N[C@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H27N3O4S/c1-13(2,3)20-12(17)16-9-7-6-8-11(10-16)14-21(18,19)15(4)5/h11,14H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyISCKVGDQFLNTPJ-NSHDSACASA-N
MW321.44 g/mol
LogP1.17
Rot. Bonds3

About tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate

tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate (PubChem CID 97071902) has the molecular formula C13H27N3O4S and a molecular weight of 321.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate
PubChem CID97071902
Molecular FormulaC13H27N3O4S
Molecular Weight321.44 g/mol
Exact Mass321.17
IUPAC Nametert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate
SMILESCN(C)S(=O)(=O)N[C@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H27N3O4S/c1-13(2,3)20-12(17)16-9-7-6-8-11(10-16)14-21(18,19)15(4)5/h11,14H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyISCKVGDQFLNTPJ-NSHDSACASA-N
XLogP1.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl 3-[2-(dimethylsulfamoyl)ethylamino]piperidine-1-carboxylate
CID 106334856
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate
CID 103923028
tert-butyl 3-[(3-methylcyclobutyl)amino]azepane-1-carboxylate
CID 104859796
tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate
CID 107249368
tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate
CID 142582835
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884
tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate
CID 107249352
tert-butyl 3-(2-ethylbutylamino)azepane-1-carboxylate
CID 107249438

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate (CID 97071902) is tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate is CN(C)S(=O)(=O)N[C@H]1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate?
The InChIKey is ISCKVGDQFLNTPJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H27N3O4S/c1-13(2,3)20-12(17)16-9-7-6-8-11(10-16)14-21(18,19)15(4)5/h11,14H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate?
tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate is sourced from PubChem (CID 97071902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).