N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

C16H17FN2O3S — CID 118074227

IUPACN-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
SMILESCOc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CCNC2
InChIInChI=1S/C16H17FN2O3S/c1-22-16-9-13(17)3-5-15(16)19-23(20,21)14-4-2-12-10-18-7-6-11(12)8-14/h2-5,8-9,18-19H,6-7,10H2,1H3
InChIKeyJUGZKXRYTXEXIJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.28
Rot. Bonds4

About N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide (PubChem CID 118074227) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
PubChem CID118074227
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC NameN-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
SMILESCOc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CCNC2
InChIInChI=1S/C16H17FN2O3S/c1-22-16-9-13(17)3-5-15(16)19-23(20,21)14-4-2-12-10-18-7-6-11(12)8-14/h2-5,8-9,18-19H,6-7,10H2,1H3
InChIKeyJUGZKXRYTXEXIJ-UHFFFAOYSA-N
XLogP2.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-difluorophenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 900628
1-N,3-N-bis(4-fluoro-2-methylphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 138393240
N-(5-chloro-2,4-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 7510365
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
N-(4-fluoro-2-methoxyphenyl)pyrrolidine-3-sulfonamide
CID 65422211
N-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 57053540
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 29080528
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzenesulfonamide
CID 21222073
N-(3,4-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606933
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606923
4-fluoro-N-[5-(methanesulfonamido)-2-methoxyphenyl]benzenesulfonamide
CID 8903058

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide?
The IUPAC name of N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide (CID 118074227) is N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide.
What is the SMILES notation for N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide?
The canonical SMILES for N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide is COc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CCNC2.
What is the InChIKey of N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide?
The InChIKey is JUGZKXRYTXEXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-22-16-9-13(17)3-5-15(16)19-23(20,21)14-4-2-12-10-18-7-6-11(12)8-14/h2-5,8-9,18-19H,6-7,10H2,1H3.
What are the key properties of N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide?
N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide has a molecular weight of 336.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide is sourced from PubChem (CID 118074227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).