2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide

C19H16ClFN2O3S — CID 24855689

IUPAC2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1cc2ccccc2cn1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C19H16ClFN2O3S/c1-19(2,27(25,26)16-8-7-14(20)10-15(16)21)18(24)23-17-9-12-5-3-4-6-13(12)11-22-17/h3-11H,1-2H3,(H,22,23,24)
InChIKeyVWVMEOPOJWNPKN-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.22
Rot. Bonds4

About 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide

2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide (PubChem CID 24855689) has the molecular formula C19H16ClFN2O3S and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide
PubChem CID24855689
Molecular FormulaC19H16ClFN2O3S
Molecular Weight406.87 g/mol
Exact Mass406.06
IUPAC Name2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1cc2ccccc2cn1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C19H16ClFN2O3S/c1-19(2,27(25,26)16-8-7-14(20)10-15(16)21)18(24)23-17-9-12-5-3-4-6-13(12)11-22-17/h3-11H,1-2H3,(H,22,23,24)
InChIKeyVWVMEOPOJWNPKN-UHFFFAOYSA-N
XLogP4.22
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide (CID 24855689) is 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide is CC(C)(C(=O)Nc1cc2ccccc2cn1)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide?
The InChIKey is VWVMEOPOJWNPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S/c1-19(2,27(25,26)16-8-7-14(20)10-15(16)21)18(24)23-17-9-12-5-3-4-6-13(12)11-22-17/h3-11H,1-2H3,(H,22,23,24).
What are the key properties of 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide?
2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide has a molecular weight of 406.87 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide is sourced from PubChem (CID 24855689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).