[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate

C15H18BrNO4S — CID 91472718

IUPAC[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCS(=O)(=O)c1ccc(C#CCBr)cc1
InChIInChI=1S/C15H18BrNO4S/c1-15(2,3)17-14(18)21-11-22(19,20)13-8-6-12(7-9-13)5-4-10-16/h6-9H,10-11H2,1-3H3,(H,17,18)
InChIKeyDNICLYKCRBUKAJ-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.69
Rot. Bonds3

About [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate

[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate (PubChem CID 91472718) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate
PubChem CID91472718
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Name[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCS(=O)(=O)c1ccc(C#CCBr)cc1
InChIInChI=1S/C15H18BrNO4S/c1-15(2,3)17-14(18)21-11-22(19,20)13-8-6-12(7-9-13)5-4-10-16/h6-9H,10-11H2,1-3H3,(H,17,18)
InChIKeyDNICLYKCRBUKAJ-UHFFFAOYSA-N
XLogP2.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-2-methylphenyl)sulfonylmethyl N-tert-butylcarbamate
CID 144297746
[1-[4-(3-Bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
CID 67188873
[4-(3-Bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate
CID 68875644
[4-(Bromomethyl)phenyl]sulfonylmethyl carbamate
CID 68876389
[4-[4-(3,3-Dimethylbutylsulfonyl)phenyl]-2-methylbut-3-yn-2-yl]carbamic acid
CID 90046917
[4-(bromomethyl)phenyl]sulfonylmethyl N-tert-butylcarbamate
CID 90842709
[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate
CID 91567236
(4-Methylphenyl)sulfonylmethyl carbamate
CID 175211009

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate?
The IUPAC name of [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate (CID 91472718) is [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate.
What is the SMILES notation for [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate?
The canonical SMILES for [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCS(=O)(=O)c1ccc(C#CCBr)cc1.
What is the InChIKey of [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate?
The InChIKey is DNICLYKCRBUKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c1-15(2,3)17-14(18)21-11-22(19,20)13-8-6-12(7-9-13)5-4-10-16/h6-9H,10-11H2,1-3H3,(H,17,18).
What are the key properties of [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate?
[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate has a molecular weight of 388.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate is sourced from PubChem (CID 91472718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).