N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H24N2O4S — CID 42908475

IUPACN-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)C3Cc4ccccc4CN3S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-17-7-11-21(12-8-17)30-22-13-9-20(10-14-22)25-24(27)23-15-18-5-3-4-6-19(18)16-26(23)31(2,28)29/h3-14,23H,15-16H2,1-2H3,(H,25,27)
InChIKeyYQWWRRWWOPYKPL-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.11
Rot. Bonds5

About N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42908475) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID42908475
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC NameN-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)C3Cc4ccccc4CN3S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-17-7-11-21(12-8-17)30-22-13-9-20(10-14-22)25-24(27)23-15-18-5-3-4-6-19(18)16-26(23)31(2,28)29/h3-14,23H,15-16H2,1-2H3,(H,25,27)
InChIKeyYQWWRRWWOPYKPL-UHFFFAOYSA-N
XLogP4.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
N-[4-(4-methylphenoxy)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429298
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
(3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11901583
1-methylsulfonyl-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 17412915
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 71904180
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2406054

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42908475) is N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(Oc2ccc(NC(=O)C3Cc4ccccc4CN3S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YQWWRRWWOPYKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-17-7-11-21(12-8-17)30-22-13-9-20(10-14-22)25-24(27)23-15-18-5-3-4-6-19(18)16-26(23)31(2,28)29/h3-14,23H,15-16H2,1-2H3,(H,25,27).
What are the key properties of N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42908475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).