2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C16H14ClFN2O4S — CID 87788988

IUPAC2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1C(C(=O)O)N(S(=O)(=O)c1ccc(Cl)nc1)CC2
InChIInChI=1S/C16H14ClFN2O4S/c1-9-2-4-12(18)11-6-7-20(15(14(9)11)16(21)22)25(23,24)10-3-5-13(17)19-8-10/h2-5,8,15H,6-7H2,1H3,(H,21,22)
InChIKeySGNIHJAFDIDUKD-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.56
Rot. Bonds3

About 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 87788988) has the molecular formula C16H14ClFN2O4S and a molecular weight of 384.82 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID87788988
Molecular FormulaC16H14ClFN2O4S
Molecular Weight384.82 g/mol
Exact Mass384.03
IUPAC Name2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1C(C(=O)O)N(S(=O)(=O)c1ccc(Cl)nc1)CC2
InChIInChI=1S/C16H14ClFN2O4S/c1-9-2-4-12(18)11-6-7-20(15(14(9)11)16(21)22)25(23,24)10-3-5-13(17)19-8-10/h2-5,8,15H,6-7H2,1H3,(H,21,22)
InChIKeySGNIHJAFDIDUKD-UHFFFAOYSA-N
XLogP2.56
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 87788988) is 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1ccc(F)c2c1C(C(=O)O)N(S(=O)(=O)c1ccc(Cl)nc1)CC2.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is SGNIHJAFDIDUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O4S/c1-9-2-4-12(18)11-6-7-20(15(14(9)11)16(21)22)25(23,24)10-3-5-13(17)19-8-10/h2-5,8,15H,6-7H2,1H3,(H,21,22).
What are the key properties of 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 384.82 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 87788988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).