tert-butyl N-(3-butylsulfonylphenyl)carbamate

C15H23NO4S — CID 70699825

IUPACtert-butyl N-(3-butylsulfonylphenyl)carbamate
SMILESCCCCS(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23NO4S/c1-5-6-10-21(18,19)13-9-7-8-12(11-13)16-14(17)20-15(2,3)4/h7-9,11H,5-6,10H2,1-4H3,(H,16,17)
InChIKeyAHKLAJXPQJZMLD-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.61
Rot. Bonds5

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

tert-butyl N-(3-butylsulfonylphenyl)carbamate (PubChem CID 70699825) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl N-(3-butylsulfonylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-butylsulfonylphenyl)carbamate
PubChem CID70699825
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nametert-butyl N-(3-butylsulfonylphenyl)carbamate
SMILESCCCCS(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23NO4S/c1-5-6-10-21(18,19)13-9-7-8-12(11-13)16-14(17)20-15(2,3)4/h7-9,11H,5-6,10H2,1-4H3,(H,16,17)
InChIKeyAHKLAJXPQJZMLD-UHFFFAOYSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 70699854
3-butylsulfonylbenzoic acid
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tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
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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
methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate
CID 75399951
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-butylsulfonylphenyl)carbamate?
The IUPAC name of tert-butyl N-(3-butylsulfonylphenyl)carbamate (CID 70699825) is tert-butyl N-(3-butylsulfonylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-butylsulfonylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-butylsulfonylphenyl)carbamate is CCCCS(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-butylsulfonylphenyl)carbamate?
The InChIKey is AHKLAJXPQJZMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-6-10-21(18,19)13-9-7-8-12(11-13)16-14(17)20-15(2,3)4/h7-9,11H,5-6,10H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-(3-butylsulfonylphenyl)carbamate?
tert-butyl N-(3-butylsulfonylphenyl)carbamate has a molecular weight of 313.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-butylsulfonylphenyl)carbamate is sourced from PubChem (CID 70699825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).