(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C16H16ClFN2O2S — CID 10784360

IUPAC(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m1/s1
InChIKeyZVBJVGBGWLUEOH-OAHLLOKOSA-N
MW354.83 g/mol
LogP3.12
Rot. Bonds4

About (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 10784360) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID10784360
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC Name(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m1/s1
InChIKeyZVBJVGBGWLUEOH-OAHLLOKOSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide with MolForge

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Related Compounds

3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11360541
(3R)-3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 100950997
N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11450546
4-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 20547448
N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11208994
N-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3647907
N-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 12606928
N-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606927
N-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606929
N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606923
3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566070
N-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606935

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 10784360) is (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CN[C@@H](CF)C2.
What is the InChIKey of (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is ZVBJVGBGWLUEOH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m1/s1.
What are the key properties of (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 354.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 10784360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).