tert-butyl N-(3-propylsulfonylphenyl)carbamate

C14H21NO4S — CID 70699854

IUPACtert-butyl N-(3-propylsulfonylphenyl)carbamate
SMILESCCCS(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO4S/c1-5-9-20(17,18)12-8-6-7-11(10-12)15-13(16)19-14(2,3)4/h6-8,10H,5,9H2,1-4H3,(H,15,16)
InChIKeyYABQZKGJXREIFR-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-(3-propylsulfonylphenyl)carbamate

tert-butyl N-(3-propylsulfonylphenyl)carbamate (PubChem CID 70699854) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is tert-butyl N-(3-propylsulfonylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-propylsulfonylphenyl)carbamate
PubChem CID70699854
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nametert-butyl N-(3-propylsulfonylphenyl)carbamate
SMILESCCCS(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO4S/c1-5-9-20(17,18)12-8-6-7-11(10-12)15-13(16)19-14(2,3)4/h6-8,10H,5,9H2,1-4H3,(H,15,16)
InChIKeyYABQZKGJXREIFR-UHFFFAOYSA-N
XLogP3.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-butylsulfonylphenyl)carbamate
CID 70699825
tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
CID 9068676
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
CID 108864331
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate
CID 56502577
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-(4-hydroxybutan-2-yl)phenyl]carbamate
CID 139349481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-propylsulfonylphenyl)carbamate?
The IUPAC name of tert-butyl N-(3-propylsulfonylphenyl)carbamate (CID 70699854) is tert-butyl N-(3-propylsulfonylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-propylsulfonylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-propylsulfonylphenyl)carbamate is CCCS(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-propylsulfonylphenyl)carbamate?
The InChIKey is YABQZKGJXREIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-9-20(17,18)12-8-6-7-11(10-12)15-13(16)19-14(2,3)4/h6-8,10H,5,9H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-(3-propylsulfonylphenyl)carbamate?
tert-butyl N-(3-propylsulfonylphenyl)carbamate has a molecular weight of 299.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-propylsulfonylphenyl)carbamate is sourced from PubChem (CID 70699854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).