propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate

C14H20BrNO4S — CID 166513639

IUPACpropan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate
SMILESCC(C)OC(=O)Nc1ccc(Br)c(S(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C14H20BrNO4S/c1-9(2)20-13(17)16-10-6-7-11(15)12(8-10)21(18,19)14(3,4)5/h6-9H,1-5H3,(H,16,17)
InChIKeyHUFWWWZPIDOGLR-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.98
Rot. Bonds3

About propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate

propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate (PubChem CID 166513639) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate
PubChem CID166513639
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Namepropan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate
SMILESCC(C)OC(=O)Nc1ccc(Br)c(S(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C14H20BrNO4S/c1-9(2)20-13(17)16-10-6-7-11(15)12(8-10)21(18,19)14(3,4)5/h6-9H,1-5H3,(H,16,17)
InChIKeyHUFWWWZPIDOGLR-UHFFFAOYSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate?
The IUPAC name of propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate (CID 166513639) is propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate.
What is the SMILES notation for propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate?
The canonical SMILES for propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate is CC(C)OC(=O)Nc1ccc(Br)c(S(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate?
The InChIKey is HUFWWWZPIDOGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-9(2)20-13(17)16-10-6-7-11(15)12(8-10)21(18,19)14(3,4)5/h6-9H,1-5H3,(H,16,17).
What are the key properties of propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate?
propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate has a molecular weight of 378.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate is sourced from PubChem (CID 166513639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).