tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate

C16H23FN2O6S — CID 118098743

IUPACtert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate
SMILESCC(C)S(=O)(=O)c1c(F)cc([N+](=O)[O-])cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23FN2O6S/c1-10(2)26(23,24)14-11(7-12(19(21)22)8-13(14)17)9-18(6)15(20)25-16(3,4)5/h7-8,10H,9H2,1-6H3
InChIKeyQLSHHPTZQZSAEV-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate

tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate (PubChem CID 118098743) has the molecular formula C16H23FN2O6S and a molecular weight of 390.43 g/mol. Its IUPAC name is tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate
PubChem CID118098743
Molecular FormulaC16H23FN2O6S
Molecular Weight390.43 g/mol
Exact Mass390.13
IUPAC Nametert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate
SMILESCC(C)S(=O)(=O)c1c(F)cc([N+](=O)[O-])cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23FN2O6S/c1-10(2)26(23,24)14-11(7-12(19(21)22)8-13(14)17)9-18(6)15(20)25-16(3,4)5/h7-8,10H,9H2,1-6H3
InChIKeyQLSHHPTZQZSAEV-UHFFFAOYSA-N
XLogP3.28
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
CID 174321365
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
CID 176508120
tert-butyl N-[[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 58767142
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174811
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
CID 52872862
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate (CID 118098743) is tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate is CC(C)S(=O)(=O)c1c(F)cc([N+](=O)[O-])cc1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate?
The InChIKey is QLSHHPTZQZSAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O6S/c1-10(2)26(23,24)14-11(7-12(19(21)22)8-13(14)17)9-18(6)15(20)25-16(3,4)5/h7-8,10H,9H2,1-6H3.
What are the key properties of tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate has a molecular weight of 390.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 118098743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).