2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide

C24H22BrFN2O3S — CID 95069156

IUPAC2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1F
InChIInChI=1S/C24H22BrFN2O3S/c25-19-9-11-20(12-10-19)32(30,31)28-14-13-17-5-1-3-7-21(17)23(28)15-24(29)27-16-18-6-2-4-8-22(18)26/h1-12,23H,13-16H2,(H,27,29)/t23-/m0/s1
InChIKeyASFHWIPLRPRHNW-QHCPKHFHSA-N
MW517.42 g/mol
LogP4.58
Rot. Bonds6

About 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 95069156) has the molecular formula C24H22BrFN2O3S and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID95069156
Molecular FormulaC24H22BrFN2O3S
Molecular Weight517.42 g/mol
Exact Mass516.05
IUPAC Name2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1F
InChIInChI=1S/C24H22BrFN2O3S/c25-19-9-11-20(12-10-19)32(30,31)28-14-13-17-5-1-3-7-21(17)23(28)15-24(29)27-16-18-6-2-4-8-22(18)26/h1-12,23H,13-16H2,(H,27,29)/t23-/m0/s1
InChIKeyASFHWIPLRPRHNW-QHCPKHFHSA-N
XLogP4.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
2-[(1R)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 93076296
2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 53012695
N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53006538
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 92700436
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
N-[(3-fluorophenyl)methyl]-2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076157
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 95069074
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide
CID 92699904
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 95069156) is 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide is O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1F.
What is the InChIKey of 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is ASFHWIPLRPRHNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22BrFN2O3S/c25-19-9-11-20(12-10-19)32(30,31)28-14-13-17-5-1-3-7-21(17)23(28)15-24(29)27-16-18-6-2-4-8-22(18)26/h1-12,23H,13-16H2,(H,27,29)/t23-/m0/s1.
What are the key properties of 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 517.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 95069156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).