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

C28H31N3O6S — CID 11692335

IUPAC2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31N3O6S/c1-3-37-25-12-14-26(15-13-25)38(34,35)31(22-8-10-24(36-2)11-9-22)19-28(33)30-18-21-7-5-4-6-20(21)16-23(30)17-27(29)32/h4-15,23H,3,16-19H2,1-2H3,(H2,29,32)
InChIKeySQHGHHGHNNGODU-UHFFFAOYSA-N
MW537.64 g/mol
LogP3.12
Rot. Bonds10

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

2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide (PubChem CID 11692335) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide
PubChem CID11692335
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31N3O6S/c1-3-37-25-12-14-26(15-13-25)38(34,35)31(22-8-10-24(36-2)11-9-22)19-28(33)30-18-21-7-5-4-6-20(21)16-23(30)17-27(29)32/h4-15,23H,3,16-19H2,1-2H3,(H2,29,32)
InChIKeySQHGHHGHNNGODU-UHFFFAOYSA-N
XLogP3.12
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 141759425
CID 141759425
CID 1129490
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CID 1135733
CID 1135733
CID 9550037
CID 9550037
CID 9821077
CID 9821077
CID 9892518
CID 9892518
CID 10208363
CID 10208363
CID 10600327
CID 10600327
CID 11519251
CID 11519251
CID 11620428
CID 11620428
CID 141759412
CID 141759412
CID 141759418
CID 141759418

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide?
The IUPAC name of 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide (CID 11692335) is 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide?
The canonical SMILES for 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide?
The InChIKey is SQHGHHGHNNGODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-3-37-25-12-14-26(15-13-25)38(34,35)31(22-8-10-24(36-2)11-9-22)19-28(33)30-18-21-7-5-4-6-20(21)16-23(30)17-27(29)32/h4-15,23H,3,16-19H2,1-2H3,(H2,29,32).
What are the key properties of 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide?
2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide has a molecular weight of 537.64 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetamide is sourced from PubChem (CID 11692335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).