tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate

C13H27N3O5S — CID 163947418

IUPACtert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate
SMILESCNC1(S(N)(=O)=O)CCC(O)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H27N3O5S/c1-11(2,3)21-10(17)16-9-12(18)5-7-13(15-4,8-6-12)22(14,19)20/h15,18H,5-9H2,1-4H3,(H,16,17)(H2,14,19,20)
InChIKeyRWILMIYQUHWALB-UHFFFAOYSA-N
MW337.44 g/mol
LogP0.02
Rot. Bonds4

About tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate

tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate (PubChem CID 163947418) has the molecular formula C13H27N3O5S and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate
PubChem CID163947418
Molecular FormulaC13H27N3O5S
Molecular Weight337.44 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate
SMILESCNC1(S(N)(=O)=O)CCC(O)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H27N3O5S/c1-11(2,3)21-10(17)16-9-12(18)5-7-13(15-4,8-6-12)22(14,19)20/h15,18H,5-9H2,1-4H3,(H,16,17)(H2,14,19,20)
InChIKeyRWILMIYQUHWALB-UHFFFAOYSA-N
XLogP0.02
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[(3aR,6aS)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455617
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 126455006
1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane
CID 153295983
1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinoamino)cyclohexane
CID 153295984
tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate
CID 118874546
tert-butyl N-[2-(sulfamoylamino)ethyl]carbamate
CID 86657941
tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate
CID 159386808
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 145418548
4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate
CID 157292217

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate (CID 163947418) is tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate is CNC1(S(N)(=O)=O)CCC(O)(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate?
The InChIKey is RWILMIYQUHWALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O5S/c1-11(2,3)21-10(17)16-9-12(18)5-7-13(15-4,8-6-12)22(14,19)20/h15,18H,5-9H2,1-4H3,(H,16,17)(H2,14,19,20).
What are the key properties of tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate?
tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate has a molecular weight of 337.44 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 163947418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).