tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate

C12H16FNO4S — CID 65143064

IUPACtert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-12(2,3)18-11(15)14-10-7-8(19(4,16)17)5-6-9(10)13/h5-7H,1-4H3,(H,14,15)
InChIKeyDOTJETSXKGZPQP-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate

tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate (PubChem CID 65143064) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
PubChem CID65143064
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Nametert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-12(2,3)18-11(15)14-10-7-8(19(4,16)17)5-6-9(10)13/h5-7H,1-4H3,(H,14,15)
InChIKeyDOTJETSXKGZPQP-UHFFFAOYSA-N
XLogP2.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
CID 137353839
(2R)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3,3-dimethylbutanamide
CID 103928803
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117421544
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate (CID 65143064) is tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate?
The InChIKey is DOTJETSXKGZPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-12(2,3)18-11(15)14-10-7-8(19(4,16)17)5-6-9(10)13/h5-7H,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate?
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate has a molecular weight of 289.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 65143064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).