8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide

C27H26Cl2F2N2O4S — CID 159550981

IUPAC8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
SMILESCOC(CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1ccc(C)cc1)OC.Fc1cc(Cl)c2cnccc2c1
InChIInChI=1S/C18H21ClFNO4S.C9H5ClFN/c1-13-4-8-16(9-5-13)26(22,23)21(12-18(24-2)25-3)11-14-6-7-15(20)10-17(14)19;10-9-4-7(11)3-6-1-2-12-5-8(6)9/h4-10,18H,11-12H2,1-3H3;1-5H
InChIKeyMFJQISWRKLKGFM-UHFFFAOYSA-N
MW583.48 g/mol
LogP6.62
Rot. Bonds8

About 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide

8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 159550981) has the molecular formula C27H26Cl2F2N2O4S and a molecular weight of 583.48 g/mol. Its IUPAC name is 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
PubChem CID159550981
Molecular FormulaC27H26Cl2F2N2O4S
Molecular Weight583.48 g/mol
Exact Mass582.10
IUPAC Name8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
SMILESCOC(CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1ccc(C)cc1)OC.Fc1cc(Cl)c2cnccc2c1
InChIInChI=1S/C18H21ClFNO4S.C9H5ClFN/c1-13-4-8-16(9-5-13)26(22,23)21(12-18(24-2)25-3)11-14-6-7-15(20)10-17(14)19;10-9-4-7(11)3-6-1-2-12-5-8(6)9/h4-10,18H,11-12H2,1-3H3;1-5H
InChIKeyMFJQISWRKLKGFM-UHFFFAOYSA-N
XLogP6.62
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 122457492
N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 10983024
N-(2,2-dimethoxyethyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 138976845
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 58466455
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30401241
(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 42965831
N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 47096592
N-[(2-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 3835603
N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide
CID 170331880
N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide
CID 54215134
2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
CID 156851949
4-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 19844946

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide (CID 159550981) is 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide is COC(CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1ccc(C)cc1)OC.Fc1cc(Cl)c2cnccc2c1.
What is the InChIKey of 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is MFJQISWRKLKGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO4S.C9H5ClFN/c1-13-4-8-16(9-5-13)26(22,23)21(12-18(24-2)25-3)11-14-6-7-15(20)10-17(14)19;10-9-4-7(11)3-6-1-2-12-5-8(6)9/h4-10,18H,11-12H2,1-3H3;1-5H.
What are the key properties of 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 583.48 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 159550981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).