N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide

C24H24N2O4S — CID 86878500

IUPACN-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C24H24N2O4S/c1-31(28,29)26-14-13-22-20(16-26)10-6-12-23(22)25-24(27)19-9-5-11-21(15-19)30-17-18-7-3-2-4-8-18/h2-12,15H,13-14,16-17H2,1H3,(H,25,27)
InChIKeyJDEVIVXBZJZDIW-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.84
Rot. Bonds6

About N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide

N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide (PubChem CID 86878500) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
PubChem CID86878500
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC NameN-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C24H24N2O4S/c1-31(28,29)26-14-13-22-20(16-26)10-6-12-23(22)25-24(27)19-9-5-11-21(15-19)30-17-18-7-3-2-4-8-18/h2-12,15H,13-14,16-17H2,1H3,(H,25,27)
InChIKeyJDEVIVXBZJZDIW-UHFFFAOYSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylphenyl)-3-phenylmethoxybenzamide
CID 801132
3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 3557458
2-[2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]phenyl]acetic acid
CID 66912833
N-[2-methyl-3-(propanoylamino)phenyl]-3-phenylmethoxybenzamide
CID 38300494
3-ethoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17093571
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-3,4-dimethoxybenzamide
CID 3038738
3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide
CID 86890472
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650
N-(2-nitrophenyl)-3-phenylmethoxybenzamide
CID 23854961
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-3-phenylmethoxybenzamide
CID 26522423
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 86878479

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide?
The IUPAC name of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide (CID 86878500) is N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide.
What is the SMILES notation for N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide?
The canonical SMILES for N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide is CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2cccc(OCc3ccccc3)c2)C1.
What is the InChIKey of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide?
The InChIKey is JDEVIVXBZJZDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-31(28,29)26-14-13-22-20(16-26)10-6-12-23(22)25-24(27)19-9-5-11-21(15-19)30-17-18-7-3-2-4-8-18/h2-12,15H,13-14,16-17H2,1H3,(H,25,27).
What are the key properties of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide?
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide has a molecular weight of 436.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide is sourced from PubChem (CID 86878500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).