3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

C16H14BrNO4S — CID 71449921

IUPAC3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3c(Br)cccc3C2)c1
InChIInChI=1S/C16H14BrNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyGHUHBNQRTOWWLV-UHFFFAOYSA-N
MW396.26 g/mol
LogP2.89
Rot. Bonds3

About 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71449921) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71449921
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Name3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3c(Br)cccc3C2)c1
InChIInChI=1S/C16H14BrNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyGHUHBNQRTOWWLV-UHFFFAOYSA-N
XLogP2.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71449921) is 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCc3c(Br)cccc3C2)c1.
What is the InChIKey of 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is GHUHBNQRTOWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20).
What are the key properties of 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 396.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71449921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).