tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate

C14H18N2O4S2 — CID 68983618

IUPACtert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1csc2ccccc12)S(N)(=O)=O
InChIInChI=1S/C14H18N2O4S2/c1-14(2,3)20-13(17)16(22(15,18)19)8-10-9-21-12-7-5-4-6-11(10)12/h4-7,9H,8H2,1-3H3,(H2,15,18,19)
InChIKeyDLDIYIOOVVFEOU-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate

tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate (PubChem CID 68983618) has the molecular formula C14H18N2O4S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate
PubChem CID68983618
Molecular FormulaC14H18N2O4S2
Molecular Weight342.44 g/mol
Exact Mass342.07
IUPAC Nametert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1csc2ccccc12)S(N)(=O)=O
InChIInChI=1S/C14H18N2O4S2/c1-14(2,3)20-13(17)16(22(15,18)19)8-10-9-21-12-7-5-4-6-11(10)12/h4-7,9H,8H2,1-3H3,(H2,15,18,19)
InChIKeyDLDIYIOOVVFEOU-UHFFFAOYSA-N
XLogP2.84
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene
CID 159615133
3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
CID 63737051
tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate
CID 70942706
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate
CID 103696007
tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate
CID 138469491
tert-butyl 3-(1-benzothiophen-3-yl)-3-hydroxy-2-methylpropanoate
CID 66339456
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate?
The IUPAC name of tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate (CID 68983618) is tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate.
What is the SMILES notation for tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate?
The canonical SMILES for tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate is CC(C)(C)OC(=O)N(Cc1csc2ccccc12)S(N)(=O)=O.
What is the InChIKey of tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate?
The InChIKey is DLDIYIOOVVFEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S2/c1-14(2,3)20-13(17)16(22(15,18)19)8-10-9-21-12-7-5-4-6-11(10)12/h4-7,9H,8H2,1-3H3,(H2,15,18,19).
What are the key properties of tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate?
tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate has a molecular weight of 342.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate is sourced from PubChem (CID 68983618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).