tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate

C14H21NO4S — CID 86003967

IUPACtert-butyl N-[1-(benzenesulfonyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-5-12(15-13(16)19-14(2,3)4)20(17,18)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3,(H,15,16)
InChIKeyCOYMLOXFAJGUOB-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate

tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate (PubChem CID 86003967) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzenesulfonyl)propyl]carbamate
PubChem CID86003967
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nametert-butyl N-[1-(benzenesulfonyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-5-12(15-13(16)19-14(2,3)4)20(17,18)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3,(H,15,16)
InChIKeyCOYMLOXFAJGUOB-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl [2,2,2-trichloro-1-(phenylsulfonyl)ethyl]carbamate
CID 3774152
N-Boc-(tosyl)methylamine
CID 10149431
Tert-butyl cyclohexyl(phenylsulfonyl)methylcarbamate
CID 11792387
tert-butyl N-((benzenesulfonyl)methyl)carbamate
CID 90227332
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 58206079
tert-butyl N-[(benzenesulfonyl)methyl]-N-hydroxycarbamate
CID 50999130
tert-butyl N-(2-(imino(oxo)phenyl-lambda6-sulfanyl)ethyl)carbamate
CID 138987821
tert-butyl N-[(benzenesulfonyl)methyl]-N-methylcarbamate
CID 154577122
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
CID 102082029
Tert-butyl (5,5-difluoro-5-(phenylsulfonyl)pentyl)carbamate
CID 163297722
tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate
CID 10664945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate (CID 86003967) is tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate is CCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate?
The InChIKey is COYMLOXFAJGUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-12(15-13(16)19-14(2,3)4)20(17,18)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate?
tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate has a molecular weight of 299.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate is sourced from PubChem (CID 86003967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).