[1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate

C13H18BrNO4S — CID 67188734

IUPAC[1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO4S/c1-13(2,3)11(19-12(15)16)20(17,18)10-6-4-9(8-14)5-7-10/h4-7,11H,8H2,1-3H3,(H2,15,16)
InChIKeyUKHCBGROJTUBGP-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.82
Rot. Bonds4

About [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate

[1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate (PubChem CID 67188734) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate.

Molecular Properties

Compound Name[1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
PubChem CID67188734
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name[1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO4S/c1-13(2,3)11(19-12(15)16)20(17,18)10-6-4-9(8-14)5-7-10/h4-7,11H,8H2,1-3H3,(H2,15,16)
InChIKeyUKHCBGROJTUBGP-UHFFFAOYSA-N
XLogP2.82
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
CID 65480230
[4-(bromomethyl)phenyl]sulfonylmethyl N-tert-butylcarbamate
CID 90842709
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 65479619
4-[4-(bromomethyl)phenyl]benzamide
CID 123362022
4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106353477
4-(bromomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82725108
[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate
CID 67217930
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
[4-(bromomethyl)phenyl]sulfonylmethanol
CID 21344055
2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea
CID 83115023
tert-butyl 4-(bromomethyl)benzenecarboperoxoate
CID 14205062
4-(bromomethyl)-N-(3-tert-butyl-1,2-oxazol-5-yl)benzamide
CID 102851049

Frequently Asked Questions

What is the IUPAC name of [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
The IUPAC name of [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate (CID 67188734) is [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate.
What is the SMILES notation for [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
The canonical SMILES for [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate is CC(C)(C)C(OC(N)=O)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
The InChIKey is UKHCBGROJTUBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-13(2,3)11(19-12(15)16)20(17,18)10-6-4-9(8-14)5-7-10/h4-7,11H,8H2,1-3H3,(H2,15,16).
What are the key properties of [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
[1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate has a molecular weight of 364.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate is sourced from PubChem (CID 67188734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).