tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate

C15H18BrNO4S — CID 67188658

IUPACtert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(C#CCBr)c1
InChIInChI=1S/C15H18BrNO4S/c1-15(2,3)21-14(18)17(4)22(19,20)13-9-5-7-12(11-13)8-6-10-16/h5,7,9,11H,10H2,1-4H3
InChIKeyPSTJEVOKLQWZHO-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate

tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate (PubChem CID 67188658) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate
PubChem CID67188658
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Nametert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(C#CCBr)c1
InChIInChI=1S/C15H18BrNO4S/c1-15(2,3)21-14(18)17(4)22(19,20)13-9-5-7-12(11-13)8-6-10-16/h5,7,9,11H,10H2,1-4H3
InChIKeyPSTJEVOKLQWZHO-UHFFFAOYSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate (CID 67188658) is tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate is CN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(C#CCBr)c1.
What is the InChIKey of tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate?
The InChIKey is PSTJEVOKLQWZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c1-15(2,3)21-14(18)17(4)22(19,20)13-9-5-7-12(11-13)8-6-10-16/h5,7,9,11H,10H2,1-4H3.
What are the key properties of tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate?
tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate has a molecular weight of 388.28 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate is sourced from PubChem (CID 67188658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).