N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide

C16H12ClFN2O2S — CID 25042474

IUPACN-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCc1ccc(F)cc1Cl)c1cccc2cnccc12
InChIInChI=1S/C16H12ClFN2O2S/c17-15-8-13(18)5-4-12(15)10-20-23(21,22)16-3-1-2-11-9-19-7-6-14(11)16/h1-9,20H,10H2
InChIKeyHMAAKLQMRRFSGL-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.51
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide

N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide (PubChem CID 25042474) has the molecular formula C16H12ClFN2O2S and a molecular weight of 350.80 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide
PubChem CID25042474
Molecular FormulaC16H12ClFN2O2S
Molecular Weight350.80 g/mol
Exact Mass350.03
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCc1ccc(F)cc1Cl)c1cccc2cnccc12
InChIInChI=1S/C16H12ClFN2O2S/c17-15-8-13(18)5-4-12(15)10-20-23(21,22)16-3-1-2-11-9-19-7-6-14(11)16/h1-9,20H,10H2
InChIKeyHMAAKLQMRRFSGL-UHFFFAOYSA-N
XLogP3.51
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methoxyphenyl)methyl]isoquinoline-5-sulfonamide;hydrochloride
CID 16846036
2-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62825466
N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
CID 25036128
N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816145
N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide
CID 61285120
2,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]thiophene-3-sulfonamide
CID 3768405
2-(2-chloro-4-fluorophenyl)-1-isoquinolin-5-ylethanamine
CID 63035799
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide
CID 25049723
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid
CID 87667775
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide (CID 25042474) is N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide is O=S(=O)(NCc1ccc(F)cc1Cl)c1cccc2cnccc12.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide?
The InChIKey is HMAAKLQMRRFSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2S/c17-15-8-13(18)5-4-12(15)10-20-23(21,22)16-3-1-2-11-9-19-7-6-14(11)16/h1-9,20H,10H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide?
N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide has a molecular weight of 350.80 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 25042474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).