3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

C16H14ClNO4S — CID 71451742

IUPAC3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C16H14ClNO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
InChIKeyHXGFQMHALOPCDW-UHFFFAOYSA-N
MW351.81 g/mol
LogP2.79
Rot. Bonds3

About 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71451742) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71451742
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C16H14ClNO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
InChIKeyHXGFQMHALOPCDW-UHFFFAOYSA-N
XLogP2.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CID 712934
5-[Benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid
CID 2380525
4-Chloro-3-(piperidine-1-sulfonyl)-benzoic acid
CID 767899
4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
CID 863775
3-[(4-Benzylpiperidin-1-yl)sulfonyl]-4-chlorobenzoic acid
CID 2405944
3-[(7-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449919
3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449920
3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453567
3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453568
3-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453569
3-[(6-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453570
3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71455294

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71451742) is 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1.
What is the InChIKey of 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is HXGFQMHALOPCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20).
What are the key properties of 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 351.81 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71451742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).