2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide

C28H31N3O5S — CID 11519251

IUPAC2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-3-36-25-12-14-26(15-13-25)37(34,35)31(23-10-8-20(2)9-11-23)19-28(33)30-18-22-7-5-4-6-21(22)16-24(30)17-27(29)32/h4-15,24H,3,16-19H2,1-2H3,(H2,29,32)
InChIKeyJUJUCUQAMNQELN-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.42
Rot. Bonds9

About 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide

2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide (PubChem CID 11519251) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide
PubChem CID11519251
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-3-36-25-12-14-26(15-13-25)37(34,35)31(23-10-8-20(2)9-11-23)19-28(33)30-18-22-7-5-4-6-21(22)16-24(30)17-27(29)32/h4-15,24H,3,16-19H2,1-2H3,(H2,29,32)
InChIKeyJUJUCUQAMNQELN-UHFFFAOYSA-N
XLogP3.42
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 1135733
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CID 7517554
(R)-7-Amino-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 9821077
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CID 9892518
2-(2-(4-ethoxy-N-(4-methoxyphenyl)phenylsulfonamido)acetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 10208363
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-4-methoxybenzenesulfonamide
CID 10239546
(R)-2-(4-Methoxy-benzenesulfonyl)-7-nitro-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10501546
(R)-2-[4-(4-Dimethylamino-phenoxy)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10600327
(R)-2-(4-Phenoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10717210
2-(2-(4-ethoxy-N-(4-methoxyphenyl)phenylsulfonamido)acetyl)isoindoline-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide?
The IUPAC name of 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide (CID 11519251) is 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide?
The canonical SMILES for 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide?
The InChIKey is JUJUCUQAMNQELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-3-36-25-12-14-26(15-13-25)37(34,35)31(23-10-8-20(2)9-11-23)19-28(33)30-18-22-7-5-4-6-21(22)16-24(30)17-27(29)32/h4-15,24H,3,16-19H2,1-2H3,(H2,29,32).
What are the key properties of 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide?
2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide has a molecular weight of 521.64 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide is sourced from PubChem (CID 11519251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).