[1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate

C15H18BrNO4S — CID 67188873

IUPAC[1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)S(=O)(=O)c1ccc(C#CCBr)cc1
InChIInChI=1S/C15H18BrNO4S/c1-15(2,3)13(21-14(17)18)22(19,20)12-8-6-11(7-9-12)5-4-10-16/h6-9,13H,10H2,1-3H3,(H2,17,18)
InChIKeyCUWXAASODLBCKM-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.67
Rot. Bonds3

About [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate

[1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate (PubChem CID 67188873) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate.

Molecular Properties

Compound Name[1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
PubChem CID67188873
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Name[1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)S(=O)(=O)c1ccc(C#CCBr)cc1
InChIInChI=1S/C15H18BrNO4S/c1-15(2,3)13(21-14(17)18)22(19,20)12-8-6-11(7-9-12)5-4-10-16/h6-9,13H,10H2,1-3H3,(H2,17,18)
InChIKeyCUWXAASODLBCKM-UHFFFAOYSA-N
XLogP2.67
TPSA86.46 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 ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
The IUPAC name of [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate (CID 67188873) is [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate.
What is the SMILES notation for [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
The canonical SMILES for [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate is CC(C)(C)C(OC(N)=O)S(=O)(=O)c1ccc(C#CCBr)cc1.
What is the InChIKey of [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
The InChIKey is CUWXAASODLBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c1-15(2,3)13(21-14(17)18)22(19,20)12-8-6-11(7-9-12)5-4-10-16/h6-9,13H,10H2,1-3H3,(H2,17,18).
What are the key properties of [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
[1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate has a molecular weight of 388.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-bromoprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate is sourced from PubChem (CID 67188873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).