tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate

C14H22FN3O3S2 — CID 146611531

IUPACtert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate
SMILES[H]N=S(N)(=O)c1sc(CN(C(=O)OC(C)(C)C)C2CCC2)cc1F
InChIInChI=1S/C14H22FN3O3S2/c1-14(2,3)21-13(19)18(9-5-4-6-9)8-10-7-11(15)12(22-10)23(16,17)20/h7,9H,4-6,8H2,1-3H3,(H3,16,17,20)
InChIKeyIOZWJSFJPJMAJZ-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate

tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate (PubChem CID 146611531) has the molecular formula C14H22FN3O3S2 and a molecular weight of 363.48 g/mol. Its IUPAC name is tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate
PubChem CID146611531
Molecular FormulaC14H22FN3O3S2
Molecular Weight363.48 g/mol
Exact Mass363.11
IUPAC Nametert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate
SMILES[H]N=S(N)(=O)c1sc(CN(C(=O)OC(C)(C)C)C2CCC2)cc1F
InChIInChI=1S/C14H22FN3O3S2/c1-14(2,3)21-13(19)18(9-5-4-6-9)8-10-7-11(15)12(22-10)23(16,17)20/h7,9H,4-6,8H2,1-3H3,(H3,16,17,20)
InChIKeyIOZWJSFJPJMAJZ-UHFFFAOYSA-N
XLogP3.46
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-cyclobutyl-N-[(4-fluorothiophen-2-yl)methyl]carbamate
CID 146570715
tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-methylcarbamate
CID 167348401
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
CID 154814899
tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate
CID 166557111
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
CID 165413618
tert-butyl N-(2-aminoethyl)-N-(oxan-4-yl)carbamate
CID 50986378
tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 69079007
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
CID 167530141
tert-butyl N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
CID 63789055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate?
The IUPAC name of tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate (CID 146611531) is tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate is [H]N=S(N)(=O)c1sc(CN(C(=O)OC(C)(C)C)C2CCC2)cc1F.
What is the InChIKey of tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate?
The InChIKey is IOZWJSFJPJMAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O3S2/c1-14(2,3)21-13(19)18(9-5-4-6-9)8-10-7-11(15)12(22-10)23(16,17)20/h7,9H,4-6,8H2,1-3H3,(H3,16,17,20).
What are the key properties of tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate?
tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate has a molecular weight of 363.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 146611531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).