N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H25FN2O4S — CID 50804380

IUPACN-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(CNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2O4S/c1-2-32-22-11-7-18(8-12-22)16-27-25(29)24-15-19-5-3-4-6-20(19)17-28(24)33(30,31)23-13-9-21(26)10-14-23/h3-14,24H,2,15-17H2,1H3,(H,27,29)
InChIKeyWJSUZPGAZZTCHK-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.66
Rot. Bonds7

About N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 50804380) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID50804380
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC NameN-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(CNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2O4S/c1-2-32-22-11-7-18(8-12-22)16-27-25(29)24-15-19-5-3-4-6-20(19)17-28(24)33(30,31)23-13-9-21(26)10-14-23/h3-14,24H,2,15-17H2,1H3,(H,27,29)
InChIKeyWJSUZPGAZZTCHK-UHFFFAOYSA-N
XLogP3.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
(3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92730226
(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2431660
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275
(3S)-N-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2377439
(3R)-2-(benzenesulfonyl)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484646
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 50804380) is N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccc(CNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WJSUZPGAZZTCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-2-32-22-11-7-18(8-12-22)16-27-25(29)24-15-19-5-3-4-6-20(19)17-28(24)33(30,31)23-13-9-21(26)10-14-23/h3-14,24H,2,15-17H2,1H3,(H,27,29).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 50804380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).