pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate

C13H18BrNO5S — CID 102988562

IUPACpentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate
SMILESCCCC(C)OC(=O)c1cc(Br)c(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18BrNO5S/c1-4-5-8(2)20-13(16)9-6-10(14)12(19-3)11(7-9)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18)
InChIKeyNHQKBQYCVSKOFM-UHFFFAOYSA-N
MW380.26 g/mol
LogP2.45
Rot. Bonds6

About pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate

pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate (PubChem CID 102988562) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate
PubChem CID102988562
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Namepentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate
SMILESCCCC(C)OC(=O)c1cc(Br)c(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18BrNO5S/c1-4-5-8(2)20-13(16)9-6-10(14)12(19-3)11(7-9)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18)
InChIKeyNHQKBQYCVSKOFM-UHFFFAOYSA-N
XLogP2.45
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate
CID 102988512
butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65380012
pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 102988385
pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103724570
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015
1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate
CID 103491207
4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
CID 65382054
3-bromo-N-cyclobutyl-4-methoxy-5-sulfamoylbenzamide
CID 65386150
butan-2-yl 3-methyl-5-sulfamoylbenzoate
CID 65380816
[(2S)-pentan-2-yl] benzoate
CID 101019298
pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
CID 102988547
N-butan-2-yl-3-fluoro-4-methoxy-N-methyl-5-sulfamoylbenzamide
CID 65388145

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate?
The IUPAC name of pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate (CID 102988562) is pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate is CCCC(C)OC(=O)c1cc(Br)c(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate?
The InChIKey is NHQKBQYCVSKOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-4-5-8(2)20-13(16)9-6-10(14)12(19-3)11(7-9)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18).
What are the key properties of pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate?
pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate has a molecular weight of 380.26 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 102988562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).